(2S)-2-[(2-benzoylcyclohexen-1-yl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid

C29H29NO4 — CID 10527748

IUPAC(2S)-2-[(2-benzoylcyclohexen-1-yl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(C1=C(N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)CCCC1)c1ccccc1
InChIInChI=1S/C29H29NO4/c31-28(23-11-5-2-6-12-23)25-13-7-8-14-26(25)30-27(29(32)33)19-21-15-17-24(18-16-21)34-20-22-9-3-1-4-10-22/h1-6,9-12,15-18,27,30H,7-8,13-14,19-20H2,(H,32,33)/t27-/m0/s1
InChIKeyJIQZXPNJCFZXNY-MHZLTWQESA-N
MW455.55 g/mol
LogP5.56
Rot. Bonds10

About (2S)-2-[(2-benzoylcyclohexen-1-yl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid

(2S)-2-[(2-benzoylcyclohexen-1-yl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 10527748) has the molecular formula C29H29NO4 and a molecular weight of 455.55 g/mol. Its IUPAC name is (2S)-2-[(2-benzoylcyclohexen-1-yl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-benzoylcyclohexen-1-yl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID10527748
Molecular FormulaC29H29NO4
Molecular Weight455.55 g/mol
Exact Mass455.21
IUPAC Name(2S)-2-[(2-benzoylcyclohexen-1-yl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(C1=C(N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)CCCC1)c1ccccc1
InChIInChI=1S/C29H29NO4/c31-28(23-11-5-2-6-12-23)25-13-7-8-14-26(25)30-27(29(32)33)19-21-15-17-24(18-16-21)34-20-22-9-3-1-4-10-22/h1-6,9-12,15-18,27,30H,7-8,13-14,19-20H2,(H,32,33)/t27-/m0/s1
InChIKeyJIQZXPNJCFZXNY-MHZLTWQESA-N
XLogP5.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(2-benzoylcyclohexen-1-yl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-benzoylcyclohexen-1-yl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[(2-benzoylcyclohexen-1-yl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid (CID 10527748) is (2S)-2-[(2-benzoylcyclohexen-1-yl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[(2-benzoylcyclohexen-1-yl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[(2-benzoylcyclohexen-1-yl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid is O=C(C1=C(N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)CCCC1)c1ccccc1.
What is the InChIKey of (2S)-2-[(2-benzoylcyclohexen-1-yl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is JIQZXPNJCFZXNY-MHZLTWQESA-N. The full InChI is InChI=1S/C29H29NO4/c31-28(23-11-5-2-6-12-23)25-13-7-8-14-26(25)30-27(29(32)33)19-21-15-17-24(18-16-21)34-20-22-9-3-1-4-10-22/h1-6,9-12,15-18,27,30H,7-8,13-14,19-20H2,(H,32,33)/t27-/m0/s1.
What are the key properties of (2S)-2-[(2-benzoylcyclohexen-1-yl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
(2S)-2-[(2-benzoylcyclohexen-1-yl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 455.55 g/mol, XLogP of 5.56, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-benzoylcyclohexen-1-yl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 10527748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).