(2S)-2-(N-carboxyanilino)-3-phenylpropanoic acid

C16H15NO4 — CID 151199694

IUPAC(2S)-2-(N-carboxyanilino)-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N(C(=O)O)c1ccccc1
InChIInChI=1S/C16H15NO4/c18-15(19)14(11-12-7-3-1-4-8-12)17(16(20)21)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,18,19)(H,20,21)/t14-/m0/s1
InChIKeyNIBDNTFGFZMIKU-AWEZNQCLSA-N
MW285.30 g/mol
LogP2.87
Rot. Bonds5

About (2S)-2-(N-carboxyanilino)-3-phenylpropanoic acid

(2S)-2-(N-carboxyanilino)-3-phenylpropanoic acid (PubChem CID 151199694) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is (2S)-2-(N-carboxyanilino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(N-carboxyanilino)-3-phenylpropanoic acid
PubChem CID151199694
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name(2S)-2-(N-carboxyanilino)-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N(C(=O)O)c1ccccc1
InChIInChI=1S/C16H15NO4/c18-15(19)14(11-12-7-3-1-4-8-12)17(16(20)21)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,18,19)(H,20,21)/t14-/m0/s1
InChIKeyNIBDNTFGFZMIKU-AWEZNQCLSA-N
XLogP2.87
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-diphenylpropan-2-yl(phenyl)carbamic acid
CID 11051156
2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935
CID 160513351
CID 160513351
2-[N-(aminomethyl)anilino]-3-phenylpropanoic acid
CID 70086779
(2S)-2-[bis(sulfanyl)amino]-3-phenylpropanoic acid
CID 88617748
sodium 2-[bis(carboxymethyl)amino]-3-phenylpropanoic acid
CID 20524802
(2R)-2-[benzyl(methyl)amino]-3-phenylpropanoic acid
CID 825996
(3S)-3-(carbamoylamino)-4-(N-[(1S)-1-carboxy-2-phenylethyl]anilino)-4-oxobutanoic acid
CID 54048659
2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
CID 15325398
(2S)-2-(4-benzoyl-N-benzylanilino)-3-phenylpropanoic acid
CID 18652524
(2S)-2-[amino(fluoro)amino]-3-phenylpropanoic acid
CID 174662660
(2S)-2-[bis(methylamino)amino]-3-phenylpropanoic acid
CID 156761837

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-carboxyanilino)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(N-carboxyanilino)-3-phenylpropanoic acid (CID 151199694) is (2S)-2-(N-carboxyanilino)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(N-carboxyanilino)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(N-carboxyanilino)-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)N(C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-(N-carboxyanilino)-3-phenylpropanoic acid?
The InChIKey is NIBDNTFGFZMIKU-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H15NO4/c18-15(19)14(11-12-7-3-1-4-8-12)17(16(20)21)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,18,19)(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-(N-carboxyanilino)-3-phenylpropanoic acid?
(2S)-2-(N-carboxyanilino)-3-phenylpropanoic acid has a molecular weight of 285.30 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(N-carboxyanilino)-3-phenylpropanoic acid is sourced from PubChem (CID 151199694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).