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

C17H17NO3 — CID 10446551

IUPAC(2S)-2-[(4-methylbenzoyl)amino]-3-phenylpropanoic acid
SMILESCc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C17H17NO3/c1-12-7-9-14(10-8-12)16(19)18-15(17(20)21)11-13-5-3-2-4-6-13/h2-10,15H,11H2,1H3,(H,18,19)(H,20,21)/t15-/m0/s1
InChIKeyJIPRMDMHNPGKNW-HNNXBMFYSA-N
MW283.33 g/mol
LogP2.42
Rot. Bonds5

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

(2S)-2-[(4-methylbenzoyl)amino]-3-phenylpropanoic acid (PubChem CID 10446551) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (2S)-2-[(4-methylbenzoyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methylbenzoyl)amino]-3-phenylpropanoic acid
PubChem CID10446551
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name(2S)-2-[(4-methylbenzoyl)amino]-3-phenylpropanoic acid
SMILESCc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C17H17NO3/c1-12-7-9-14(10-8-12)16(19)18-15(17(20)21)11-13-5-3-2-4-6-13/h2-10,15H,11H2,1H3,(H,18,19)(H,20,21)/t15-/m0/s1
InChIKeyJIPRMDMHNPGKNW-HNNXBMFYSA-N
XLogP2.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methylbenzoyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(4-methylbenzoyl)amino]-3-phenylpropanoic acid (CID 10446551) is (2S)-2-[(4-methylbenzoyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(4-methylbenzoyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(4-methylbenzoyl)amino]-3-phenylpropanoic acid is Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-methylbenzoyl)amino]-3-phenylpropanoic acid?
The InChIKey is JIPRMDMHNPGKNW-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-12-7-9-14(10-8-12)16(19)18-15(17(20)21)11-13-5-3-2-4-6-13/h2-10,15H,11H2,1H3,(H,18,19)(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-2-[(4-methylbenzoyl)amino]-3-phenylpropanoic acid?
(2S)-2-[(4-methylbenzoyl)amino]-3-phenylpropanoic acid has a molecular weight of 283.33 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methylbenzoyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10446551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).