2-((Methoxycarbonyl)amino)-3-methylbutanoic acid
A carboxylic acid, C7H13NO4, 175.184 g/mol.
Identifiers
- Molecular formula
- C₇H₁₃NO₄
- Molecular weight
- 175.184 g/mol
- Exact mass
- 175.084458 g/mol
- COC(=O)NC(C(=O)O)C(C)C
- InChI=1S/C7H13NO4/c1-4(2)5(6(9)10)8-7(11)12-3/h4-5H,1-3H3,(H,8,11)(H,9,10)
- CEFVHPDFGLDQKU-UHFFFAOYSA-N
Calculated properties
- logP
- 0.4516
- Topological polar surface area
- 75.63 Ų
- H-bond donors
- 2
- H-bond acceptors
- 3
- Rotatable bonds
- 3
- Molar refractivity
- 41.8025 cm³/mol
- Fraction sp³ carbons
- 0.7143
- QED drug-likeness
- 0.6526
What it is made of
Structure
- Heavy atoms, hydrogen excluded
- 12
- Total atoms, hydrogen included
- 25
- Rings
- 0
- Aromatic rings
- 0
- Stereocentres
- 1
- Formal charge
- 0
Functional groups
Carboxylic acid
Ester
Amide
Ether
The molecule in three dimensions
The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.
Reactions it appears in
Other names for it
The sources also call it 2-[(methoxycarbonyl)amino]-3-methylbutanoic acid, (Methoxycarbonyl)valine, N-(Methoxycarbonyl)-DL-valine, 2-(methoxycarbonylamino)-3-methylbutanoic acid, DL-Valine, N-(methoxycarbonyl)-, Methoxycarbonylamino-3-methyl-butyric acid, N-(2-methoxy-carbonyl)valine, Valine, N-(methoxycarbonyl)-, 2-methoxycarbonylamino-3-methylbutyric acid, (methoxycarbonylamino)-3-methylbutanoic acid, 2-methoxycarbonylamino-3-methyl-butyric acid, 2-(methoxycarbonylamino)-3-methyl-butanoic acid.
Structurally related
Seen alongside it in reaction records
Molecules that appear in the same recorded reactions as 2-((Methoxycarbonyl)amino)-3-methylbutanoic acid. This says nothing about structure: most of them are the bases, solvents, ligands and catalysts the chemistry needed, and they are here because somebody put them in the same flask.
1,4-Dioxane
used as a reactant
C₄H₈O₂, 88.106 g/mol.
(1-{2-[5-(5-Bromo-3a,6a-dihydro-thieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]-pyrrolidine-1-carbonyl}-2-methyl-propyl)-carbamic acid methyl ester
formed as a product
C₂₀H₂₅BrN₄O₃S₂, 513.483 g/mol.
1,2-Dichloroethane
used as a reactant
C₂H₄Cl₂, 98.96 g/mol.
(1-{2-[5-(7-bromo-9,10-dihydro-phenanthren-2-yl)-1H-imidazol-2-yl]-pyrrolidine-1-carbonyl}-2-methyl-propyl)-carbamic acid methyl ester
formed as a product
C₂₈H₃₁BrN₄O₃, 551.485 g/mol.
(1-{6-[5-(4-Bromo-phenyl)-1H-imidazol-2-yl]-5-aza-spiro[2.4]heptane-5-carbonyl}-2-methyl-propyl)-carbamic acid methyl ester
formed as a product
C₂₂H₂₇BrN₄O₃, 475.387 g/mol.
Where these values came from
chemistry engine
What this page does not claim
Identifiers are copied from the source record, measured values are reported as published, and calculated values are marked as calculated. Nothing here is a hazard, purity or handling assessment — how the library is checked.
Where to next
More molecules under 0–9
The rest of this shelf, a hundred names at a time.
Molar mass calculator
Work with C7H13NO4 in a calculation, with every element's contribution shown.
Molarity calculator
Grams of 2-((Methoxycarbonyl)amino)-3-methylbutanoic acid for a volume and a concentration, or the concentration a mass gives.
Open in ReactionLens
The full record in the workstation: every atom, every bond, and the reactions it appears in.