(3R)-3-(3-chloro-4-methylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C25H22ClNO4 — CID 103840531

IUPAC(3R)-3-(3-chloro-4-methylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCc1ccc([C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1Cl
InChIInChI=1S/C25H22ClNO4/c1-15-10-11-16(12-22(15)26)23(13-24(28)29)27-25(30)31-14-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-12,21,23H,13-14H2,1H3,(H,27,30)(H,28,29)/t23-/m1/s1
InChIKeyJEUJIDQVIAEZGI-HSZRJFAPSA-N
MW435.91 g/mol
LogP5.70
Rot. Bonds6

About (3R)-3-(3-chloro-4-methylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(3R)-3-(3-chloro-4-methylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 103840531) has the molecular formula C25H22ClNO4 and a molecular weight of 435.91 g/mol. Its IUPAC name is (3R)-3-(3-chloro-4-methylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(3R)-3-(3-chloro-4-methylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID103840531
Molecular FormulaC25H22ClNO4
Molecular Weight435.91 g/mol
Exact Mass435.12
IUPAC Name(3R)-3-(3-chloro-4-methylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCc1ccc([C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1Cl
InChIInChI=1S/C25H22ClNO4/c1-15-10-11-16(12-22(15)26)23(13-24(28)29)27-25(30)31-14-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-12,21,23H,13-14H2,1H3,(H,27,30)(H,28,29)/t23-/m1/s1
InChIKeyJEUJIDQVIAEZGI-HSZRJFAPSA-N
XLogP5.70
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.91
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-3-(3-chloro-4-methylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)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

Related Compounds

(3R)-3-(3-chloro-4-methoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103690038
(3S)-3-(4-chloro-3-fluorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667934
(3S)-3-(3,5-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 93493201
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoic acid
CID 7023343
(3S)-3-(3,4-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 7174494
3-(2,5-dimethylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667898
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylphenyl)propanoic acid
CID 7023335
3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylphenyl)propanoic acid
CID 22831633
(3S)-3-[4-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103840536
3-[3-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103841394
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methylsulfanylphenyl)propanoic acid
CID 7158628
3-(3,5-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 22309351

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-chloro-4-methylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (3R)-3-(3-chloro-4-methylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 103840531) is (3R)-3-(3-chloro-4-methylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (3R)-3-(3-chloro-4-methylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (3R)-3-(3-chloro-4-methylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is Cc1ccc([C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1Cl.
What is the InChIKey of (3R)-3-(3-chloro-4-methylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is JEUJIDQVIAEZGI-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H22ClNO4/c1-15-10-11-16(12-22(15)26)23(13-24(28)29)27-25(30)31-14-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-12,21,23H,13-14H2,1H3,(H,27,30)(H,28,29)/t23-/m1/s1.
What are the key properties of (3R)-3-(3-chloro-4-methylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
(3R)-3-(3-chloro-4-methylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 435.91 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-chloro-4-methylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 103840531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).