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

C24H23NO4 — CID 71452973

IUPAC(2S)-2-[(4-methylbenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESCc1ccc(C(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)cc1
InChIInChI=1S/C24H23NO4/c1-17-7-11-20(12-8-17)23(26)25-22(24(27)28)15-18-9-13-21(14-10-18)29-16-19-5-3-2-4-6-19/h2-14,22H,15-16H2,1H3,(H,25,26)(H,27,28)/t22-/m0/s1
InChIKeyAHELQCUNRPOHQJ-QFIPXVFZSA-N
MW389.45 g/mol
LogP4.00
Rot. Bonds8

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

(2S)-2-[(4-methylbenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 71452973) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is (2S)-2-[(4-methylbenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methylbenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID71452973
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Name(2S)-2-[(4-methylbenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESCc1ccc(C(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)cc1
InChIInChI=1S/C24H23NO4/c1-17-7-11-20(12-8-17)23(26)25-22(24(27)28)15-18-9-13-21(14-10-18)29-16-19-5-3-2-4-6-19/h2-14,22H,15-16H2,1H3,(H,25,26)(H,27,28)/t22-/m0/s1
InChIKeyAHELQCUNRPOHQJ-QFIPXVFZSA-N
XLogP4.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methylbenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[(4-methylbenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid (CID 71452973) is (2S)-2-[(4-methylbenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[(4-methylbenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[(4-methylbenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid is Cc1ccc(C(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-methylbenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is AHELQCUNRPOHQJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H23NO4/c1-17-7-11-20(12-8-17)23(26)25-22(24(27)28)15-18-9-13-21(14-10-18)29-16-19-5-3-2-4-6-19/h2-14,22H,15-16H2,1H3,(H,25,26)(H,27,28)/t22-/m0/s1.
What are the key properties of (2S)-2-[(4-methylbenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
(2S)-2-[(4-methylbenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 389.45 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methylbenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 71452973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).