(2S)-2-[(4-ethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid

C18H20N2O4 — CID 945042

IUPAC(2S)-2-[(4-ethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid
SMILESCCOc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C18H20N2O4/c1-2-24-15-10-8-14(9-11-15)19-18(23)20-16(17(21)22)12-13-6-4-3-5-7-13/h3-11,16H,2,12H2,1H3,(H,21,22)(H2,19,20,23)/t16-/m0/s1
InChIKeyNPCBVSDOPNTONA-INIZCTEOSA-N
MW328.37 g/mol
LogP2.90
Rot. Bonds7

About (2S)-2-[(4-ethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid

(2S)-2-[(4-ethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid (PubChem CID 945042) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is (2S)-2-[(4-ethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-ethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid
PubChem CID945042
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name(2S)-2-[(4-ethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid
SMILESCCOc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C18H20N2O4/c1-2-24-15-10-8-14(9-11-15)19-18(23)20-16(17(21)22)12-13-6-4-3-5-7-13/h3-11,16H,2,12H2,1H3,(H,21,22)(H2,19,20,23)/t16-/m0/s1
InChIKeyNPCBVSDOPNTONA-INIZCTEOSA-N
XLogP2.90
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(4-ethoxyphenyl)carbamoylamino]-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-amino-5-oxo-5-[(4-phenylmethoxyphenyl)amino]pentanoic acid
CID 24768560
(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[(4-methoxyphenyl)carbamoylamino]-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 166635917
trans-4-{4-[3-(4-Trifluoromethoxyphenyl)ureido]cyclohexyloxy}benzoic acid
CID 44427448
(4S)-4-amino-4-{[4-(benzyloxy)phenyl]carbamoyl}butanoic acid
CID 24901600
methyl (2S)-2-amino-4-{[4-(benzyloxy)phenyl]carbamoyl}butanoate
CID 24901605
tert-butyl (2S)-2-amino-4-{[4-(benzyloxy)phenyl]carbamoyl}butanoate
CID 24901606
(2S)-2-amino-4-{[4-(2-phenylethoxy)phenyl]carbamoyl}butanoic acid
CID 24901619
(2S)-2-amino-4-{[4-(3-phenylpropoxy)phenyl]carbamoyl}butanoic acid
CID 24901620
3-[4-(4-Fluoro-phenoxy)-phenyl]-1-(2-hydroxy-1-methyl-2-phenyl-ethyl)-1-methyl-urea
CID 10949261
2-((S)-2-{(S)-2-[3-(4-Methoxy-phenyl)-ureido]-4-methylsulfanyl-butyrylamino}-4-methyl-pentanoylamino)-3-phenyl-propionic acid
CID 44263999
1-(4-Methoxyphenyl)-3-(1-phenylethyl)urea
CID 2837289
3-[N-(4-methoxyphenyl)carbamoyl]-2-[(phenylethyl)amino]propanoic acid
CID 4749338

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-ethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(4-ethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid (CID 945042) is (2S)-2-[(4-ethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(4-ethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(4-ethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid is CCOc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-ethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid?
The InChIKey is NPCBVSDOPNTONA-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-2-24-15-10-8-14(9-11-15)19-18(23)20-16(17(21)22)12-13-6-4-3-5-7-13/h3-11,16H,2,12H2,1H3,(H,21,22)(H2,19,20,23)/t16-/m0/s1.
What are the key properties of (2S)-2-[(4-ethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid?
(2S)-2-[(4-ethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid has a molecular weight of 328.37 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-ethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 945042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).