2-(phenylmethoxycarbonylamino)propanoate

C11H12NO4- — CID 4115530

IUPAC2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)[O-]
InChIInChI=1S/C11H13NO4/c1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)(H,13,14)/p-1
InChIKeyTYRGLVWXHJRKMT-UHFFFAOYSA-M
MW222.22 g/mol
LogP0.05
Rot. Bonds4

About 2-(phenylmethoxycarbonylamino)propanoate

2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 4115530) has the molecular formula C11H12NO4- and a molecular weight of 222.22 g/mol. Its IUPAC name is 2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name2-(phenylmethoxycarbonylamino)propanoate
PubChem CID4115530
Molecular FormulaC11H12NO4-
Molecular Weight222.22 g/mol
Exact Mass222.08
IUPAC Name2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)[O-]
InChIInChI=1S/C11H13NO4/c1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)(H,13,14)/p-1
InChIKeyTYRGLVWXHJRKMT-UHFFFAOYSA-M
XLogP0.05
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(phenylmethoxycarbonylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
(2-amino-2-oxoethyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 15612755
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
(2S,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 7010536
prop-2-enyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 11139956
benzyl N-[(2S)-4-chloro-3-oxobutan-2-yl]carbamate
CID 5491980
benzyl N-(4-chloro-3-oxobutan-2-yl)carbamate
CID 14021709
acetyl chloride;2-(phenylmethoxycarbonylamino)propanoic acid
CID 71437616
methyl (3R)-2-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 58773464
(2,2,2-trifluoroacetyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 174584245

Frequently Asked Questions

What is the IUPAC name of 2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of 2-(phenylmethoxycarbonylamino)propanoate (CID 4115530) is 2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for 2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for 2-(phenylmethoxycarbonylamino)propanoate is CC(NC(=O)OCc1ccccc1)C(=O)[O-].
What is the InChIKey of 2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is TYRGLVWXHJRKMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13NO4/c1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)(H,13,14)/p-1.
What are the key properties of 2-(phenylmethoxycarbonylamino)propanoate?
2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 222.22 g/mol, XLogP of 0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 4115530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).