(2S)-2-[(4-aminobenzoyl)amino]-3-phenylpropanoic acid

C16H16N2O3 — CID 54293683

IUPAC(2S)-2-[(4-aminobenzoyl)amino]-3-phenylpropanoic acid
SMILESNc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C16H16N2O3/c17-13-8-6-12(7-9-13)15(19)18-14(16(20)21)10-11-4-2-1-3-5-11/h1-9,14H,10,17H2,(H,18,19)(H,20,21)/t14-/m0/s1
InChIKeyRZHDOMOYHYFIEJ-AWEZNQCLSA-N
MW284.32 g/mol
LogP1.69
Rot. Bonds5

About (2S)-2-[(4-aminobenzoyl)amino]-3-phenylpropanoic acid

(2S)-2-[(4-aminobenzoyl)amino]-3-phenylpropanoic acid (PubChem CID 54293683) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is (2S)-2-[(4-aminobenzoyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-aminobenzoyl)amino]-3-phenylpropanoic acid
PubChem CID54293683
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name(2S)-2-[(4-aminobenzoyl)amino]-3-phenylpropanoic acid
SMILESNc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C16H16N2O3/c17-13-8-6-12(7-9-13)15(19)18-14(16(20)21)10-11-4-2-1-3-5-11/h1-9,14H,10,17H2,(H,18,19)(H,20,21)/t14-/m0/s1
InChIKeyRZHDOMOYHYFIEJ-AWEZNQCLSA-N
XLogP1.69
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-aminobenzoyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(4-aminobenzoyl)amino]-3-phenylpropanoic acid (CID 54293683) is (2S)-2-[(4-aminobenzoyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(4-aminobenzoyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(4-aminobenzoyl)amino]-3-phenylpropanoic acid is Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-aminobenzoyl)amino]-3-phenylpropanoic acid?
The InChIKey is RZHDOMOYHYFIEJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H16N2O3/c17-13-8-6-12(7-9-13)15(19)18-14(16(20)21)10-11-4-2-1-3-5-11/h1-9,14H,10,17H2,(H,18,19)(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-[(4-aminobenzoyl)amino]-3-phenylpropanoic acid?
(2S)-2-[(4-aminobenzoyl)amino]-3-phenylpropanoic acid has a molecular weight of 284.32 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-aminobenzoyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 54293683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).