(2S)-4-(7-chloro-1-benzothiophen-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid

C27H22ClNO4S — CID 166109818

IUPAC(2S)-4-(7-chloro-1-benzothiophen-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
SMILESO=C(N[C@@H](CCc1cc(Cl)c2sccc2c1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H22ClNO4S/c28-23-14-16(13-17-11-12-34-25(17)23)9-10-24(26(30)31)29-27(32)33-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-8,11-14,22,24H,9-10,15H2,(H,29,32)(H,30,31)/t24-/m0/s1
InChIKeyOPYTVMHEFLPYPT-DEOSSOPVSA-N
MW492.00 g/mol
LogP6.48
Rot. Bonds7

About (2S)-4-(7-chloro-1-benzothiophen-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid

(2S)-4-(7-chloro-1-benzothiophen-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid (PubChem CID 166109818) has the molecular formula C27H22ClNO4S and a molecular weight of 492.00 g/mol. Its IUPAC name is (2S)-4-(7-chloro-1-benzothiophen-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-(7-chloro-1-benzothiophen-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
PubChem CID166109818
Molecular FormulaC27H22ClNO4S
Molecular Weight492.00 g/mol
Exact Mass491.10
IUPAC Name(2S)-4-(7-chloro-1-benzothiophen-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
SMILESO=C(N[C@@H](CCc1cc(Cl)c2sccc2c1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H22ClNO4S/c28-23-14-16(13-17-11-12-34-25(17)23)9-10-24(26(30)31)29-27(32)33-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-8,11-14,22,24H,9-10,15H2,(H,29,32)(H,30,31)/t24-/m0/s1
InChIKeyOPYTVMHEFLPYPT-DEOSSOPVSA-N
XLogP6.48
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.00
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-4-(7-chloro-1-benzothiophen-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic 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

(2S)-4-(7-chloro-1-methylindol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 166109805
CID 155890095
CID 155890095
(2R)-4-(3,4-dimethylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 171702998
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylphenyl)butanoic acid
CID 155128041
(2S)-4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 156691385
(2S)-4-(4-acetamidophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 171702893
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(5-methyl-3-pyridinyl)butanoic acid
CID 172894277
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-nitrophenyl)butanoic acid
CID 155906158
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-nitrophenyl)butanoic acid
CID 171702971
(2R)-4-(4-chlorophenoxy)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 172894328
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
(2R)-4-(4-chloro-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 172894294

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(7-chloro-1-benzothiophen-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (2S)-4-(7-chloro-1-benzothiophen-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid (CID 166109818) is (2S)-4-(7-chloro-1-benzothiophen-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-(7-chloro-1-benzothiophen-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (2S)-4-(7-chloro-1-benzothiophen-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid is O=C(N[C@@H](CCc1cc(Cl)c2sccc2c1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-4-(7-chloro-1-benzothiophen-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
The InChIKey is OPYTVMHEFLPYPT-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H22ClNO4S/c28-23-14-16(13-17-11-12-34-25(17)23)9-10-24(26(30)31)29-27(32)33-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-8,11-14,22,24H,9-10,15H2,(H,29,32)(H,30,31)/t24-/m0/s1.
What are the key properties of (2S)-4-(7-chloro-1-benzothiophen-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
(2S)-4-(7-chloro-1-benzothiophen-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid has a molecular weight of 492.00 g/mol, XLogP of 6.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(7-chloro-1-benzothiophen-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 166109818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).