(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-2-methylphenyl)propanoic acid

C25H22FNO4 — CID 103840616

IUPAC(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-2-methylphenyl)propanoic acid
SMILESCc1ccc(F)cc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22FNO4/c1-15-10-11-16(26)12-21(15)23(13-24(28)29)27-25(30)31-14-22-19-8-4-2-6-17(19)18-7-3-5-9-20(18)22/h2-12,22-23H,13-14H2,1H3,(H,27,30)(H,28,29)/t23-/m1/s1
InChIKeyOXXKHGXGDXBZGR-HSZRJFAPSA-N
MW419.45 g/mol
LogP5.19
Rot. Bonds6

About (3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-2-methylphenyl)propanoic acid

(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-2-methylphenyl)propanoic acid (PubChem CID 103840616) has the molecular formula C25H22FNO4 and a molecular weight of 419.45 g/mol. Its IUPAC name is (3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-2-methylphenyl)propanoic acid
PubChem CID103840616
Molecular FormulaC25H22FNO4
Molecular Weight419.45 g/mol
Exact Mass419.15
IUPAC Name(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-2-methylphenyl)propanoic acid
SMILESCc1ccc(F)cc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22FNO4/c1-15-10-11-16(26)12-21(15)23(13-24(28)29)27-25(30)31-14-22-19-8-4-2-6-17(19)18-7-3-5-9-20(18)22/h2-12,22-23H,13-14H2,1H3,(H,27,30)(H,28,29)/t23-/m1/s1
InChIKeyOXXKHGXGDXBZGR-HSZRJFAPSA-N
XLogP5.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.45
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-2-methylphenyl)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

(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-2-methylphenyl)propanoic acid
CID 103840527
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
(3R)-3-(3-chloro-4-methylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103840531
(3R)-3-(2-ethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667853
(3R)-3-(2,5-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103840612
3-(2-ethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667878
(3S)-3-(2-ethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667821
3-(5-bromo-2-fluorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 22309357
(3S)-3-(1,3-dimethylpyrazol-4-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103893242
(3S)-3-(4-chloro-3-fluorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667934

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-2-methylphenyl)propanoic acid?
The IUPAC name of (3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-2-methylphenyl)propanoic acid (CID 103840616) is (3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-2-methylphenyl)propanoic acid.
What is the SMILES notation for (3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-2-methylphenyl)propanoic acid?
The canonical SMILES for (3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-2-methylphenyl)propanoic acid is Cc1ccc(F)cc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-2-methylphenyl)propanoic acid?
The InChIKey is OXXKHGXGDXBZGR-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H22FNO4/c1-15-10-11-16(26)12-21(15)23(13-24(28)29)27-25(30)31-14-22-19-8-4-2-6-17(19)18-7-3-5-9-20(18)22/h2-12,22-23H,13-14H2,1H3,(H,27,30)(H,28,29)/t23-/m1/s1.
What are the key properties of (3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-2-methylphenyl)propanoic acid?
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-2-methylphenyl)propanoic acid has a molecular weight of 419.45 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-2-methylphenyl)propanoic acid is sourced from PubChem (CID 103840616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).