(2S)-2-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoic acid

C18H18N2O4 — CID 941056

IUPAC(2S)-2-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoic acid
SMILESCC(=O)c1cccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C18H18N2O4/c1-12(21)14-8-5-9-15(11-14)19-18(24)20-16(17(22)23)10-13-6-3-2-4-7-13/h2-9,11,16H,10H2,1H3,(H,22,23)(H2,19,20,24)/t16-/m0/s1
InChIKeyPGHUXWJDCTVORF-INIZCTEOSA-N
MW326.35 g/mol
LogP2.71
Rot. Bonds6

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

(2S)-2-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoic acid (PubChem CID 941056) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is (2S)-2-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoic acid
PubChem CID941056
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name(2S)-2-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoic acid
SMILESCC(=O)c1cccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C18H18N2O4/c1-12(21)14-8-5-9-15(11-14)19-18(24)20-16(17(22)23)10-13-6-3-2-4-7-13/h2-9,11,16H,10H2,1H3,(H,22,23)(H2,19,20,24)/t16-/m0/s1
InChIKeyPGHUXWJDCTVORF-INIZCTEOSA-N
XLogP2.71
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1-carboxy-2-phenylethyl)carbamoylamino]benzoic acid
CID 3763107
(2R)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid
CID 676399
(2S)-2-acetamido-3-(3-acetylphenyl)propanoic acid
CID 167735603
(2S)-2-[(3-acetamidophenyl)carbamoylamino]-3-phenylpropanoate
CID 7623387
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 943707
(2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)carbamoylamino]propanoic acid
CID 135183756
2-[(3,5-dichlorophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 4032418
2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 5126450
1-(3-acetylphenyl)-3-(1,3-dihydroxypropan-2-yl)urea
CID 65312663
benzyl N-[(2S)-1-(3-acetylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 7613158
(2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 90386865
2-[(3,5-difluoro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 142875212

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoic acid (CID 941056) is (2S)-2-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoic acid is CC(=O)c1cccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1.
What is the InChIKey of (2S)-2-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoic acid?
The InChIKey is PGHUXWJDCTVORF-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-12(21)14-8-5-9-15(11-14)19-18(24)20-16(17(22)23)10-13-6-3-2-4-7-13/h2-9,11,16H,10H2,1H3,(H,22,23)(H2,19,20,24)/t16-/m0/s1.
What are the key properties of (2S)-2-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoic acid?
(2S)-2-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoic acid has a molecular weight of 326.35 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 941056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).