(2R)-3-methyl-2-(phenoxycarbonylamino)butanoic acid

C12H15NO4 — CID 14186251

IUPAC(2R)-3-methyl-2-(phenoxycarbonylamino)butanoic acid
SMILESCC(C)[C@@H](NC(=O)Oc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO4/c1-8(2)10(11(14)15)13-12(16)17-9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,13,16)(H,14,15)/t10-/m1/s1
InChIKeyHVJMEAOTIUMIBJ-SNVBAGLBSA-N
MW237.25 g/mol
LogP1.88
Rot. Bonds4

About (2R)-3-methyl-2-(phenoxycarbonylamino)butanoic acid

(2R)-3-methyl-2-(phenoxycarbonylamino)butanoic acid (PubChem CID 14186251) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is (2R)-3-methyl-2-(phenoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-(phenoxycarbonylamino)butanoic acid
PubChem CID14186251
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name(2R)-3-methyl-2-(phenoxycarbonylamino)butanoic acid
SMILESCC(C)[C@@H](NC(=O)Oc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO4/c1-8(2)10(11(14)15)13-12(16)17-9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,13,16)(H,14,15)/t10-/m1/s1
InChIKeyHVJMEAOTIUMIBJ-SNVBAGLBSA-N
XLogP1.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

phenyl N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate
CID 18972767
phenyl N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 110349033
phenyl N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 110348968
phenyl N-(3-methyl-2-propan-2-ylbutyl)carbamate
CID 102908400
phenyl N-(4-amino-4-oxobutan-2-yl)carbamate
CID 115674676
phenyl N-[1-(4-chlorophenyl)-2-methylpropyl]carbamate
CID 60709177
phenyl N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)carbamate
CID 115596760
(2R)-3-methyl-2-(2-phenoxyethylcarbamoylamino)butanoic acid
CID 79009824
3-methyl-2-[[2-(4-phenoxyphenoxy)acetyl]amino]butanoic acid
CID 3630383
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
phenyl N-pent-4-en-2-ylcarbamate
CID 115631343
phenyl N-[(1R)-1-(2-chlorophenyl)ethyl]carbamate
CID 81378918

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-(phenoxycarbonylamino)butanoic acid?
The IUPAC name of (2R)-3-methyl-2-(phenoxycarbonylamino)butanoic acid (CID 14186251) is (2R)-3-methyl-2-(phenoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-(phenoxycarbonylamino)butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-(phenoxycarbonylamino)butanoic acid is CC(C)[C@@H](NC(=O)Oc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-(phenoxycarbonylamino)butanoic acid?
The InChIKey is HVJMEAOTIUMIBJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15NO4/c1-8(2)10(11(14)15)13-12(16)17-9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,13,16)(H,14,15)/t10-/m1/s1.
What are the key properties of (2R)-3-methyl-2-(phenoxycarbonylamino)butanoic acid?
(2R)-3-methyl-2-(phenoxycarbonylamino)butanoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-(phenoxycarbonylamino)butanoic acid is sourced from PubChem (CID 14186251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).