2-[methyl(prop-2-enoxycarbonyl)amino]-3-phenylpropanoic acid

C14H17NO4 — CID 22065908

IUPAC2-[methyl(prop-2-enoxycarbonyl)amino]-3-phenylpropanoic acid
SMILESC=CCOC(=O)N(C)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H17NO4/c1-3-9-19-14(18)15(2)12(13(16)17)10-11-7-5-4-6-8-11/h3-8,12H,1,9-10H2,2H3,(H,16,17)
InChIKeyVSLMAXAZEISERQ-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.94
Rot. Bonds6

About 2-[methyl(prop-2-enoxycarbonyl)amino]-3-phenylpropanoic acid

2-[methyl(prop-2-enoxycarbonyl)amino]-3-phenylpropanoic acid (PubChem CID 22065908) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 2-[methyl(prop-2-enoxycarbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[methyl(prop-2-enoxycarbonyl)amino]-3-phenylpropanoic acid
PubChem CID22065908
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name2-[methyl(prop-2-enoxycarbonyl)amino]-3-phenylpropanoic acid
SMILESC=CCOC(=O)N(C)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H17NO4/c1-3-9-19-14(18)15(2)12(13(16)17)10-11-7-5-4-6-8-11/h3-8,12H,1,9-10H2,2H3,(H,16,17)
InChIKeyVSLMAXAZEISERQ-UHFFFAOYSA-N
XLogP1.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[methyl(prop-2-enoxycarbonyl)amino]-3-phenylpropanoic acid 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

(2S)-2-[deuteriomethyl-[(2S)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 165125157
(2S)-3-[4-[2-(dimethylamino)hydrazinyl]phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid
CID 157332982
lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
(2S)-2-[methyl(prop-2-enoyl)amino]-3-phenylpropanoic acid
CID 141058910
(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-prop-2-enoxypropanoic acid
CID 163364384
3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 22065911
3-[4-(difluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 156691133
prop-2-enyl 2-(dibenzylamino)-3-phenylpropanoate
CID 86226011
2-[carbonochloridoyl(methyl)amino]-3-phenylpropanoic acid
CID 154004166
(2S)-2-[dec-9-enoyl(methyl)amino]-3-phenylpropanoic acid
CID 132528630
2-[ethoxycarbonyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 70070432
benzyl N-methyl-N-(1-phenyl-3-prop-2-enoxypropan-2-yl)carbamate
CID 11371197

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(prop-2-enoxycarbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[methyl(prop-2-enoxycarbonyl)amino]-3-phenylpropanoic acid (CID 22065908) is 2-[methyl(prop-2-enoxycarbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[methyl(prop-2-enoxycarbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[methyl(prop-2-enoxycarbonyl)amino]-3-phenylpropanoic acid is C=CCOC(=O)N(C)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[methyl(prop-2-enoxycarbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is VSLMAXAZEISERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-3-9-19-14(18)15(2)12(13(16)17)10-11-7-5-4-6-8-11/h3-8,12H,1,9-10H2,2H3,(H,16,17).
What are the key properties of 2-[methyl(prop-2-enoxycarbonyl)amino]-3-phenylpropanoic acid?
2-[methyl(prop-2-enoxycarbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 263.29 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(prop-2-enoxycarbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 22065908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).