3-[[4-[(2S)-1-(4-chlorophenyl)-1-(2-methyl-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid

C30H30ClNO3S — CID 129010852

IUPAC3-[[4-[(2S)-1-(4-chlorophenyl)-1-(2-methyl-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid
SMILESCCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1c(C)sc2ccccc12
InChIInChI=1S/C30H30ClNO3S/c1-3-6-24(20-9-11-22(12-10-20)30(35)32-18-17-27(33)34)29(21-13-15-23(31)16-14-21)28-19(2)36-26-8-5-4-7-25(26)28/h4-5,7-16,24,29H,3,6,17-18H2,1-2H3,(H,32,35)(H,33,34)/t24-,29?/m1/s1
InChIKeyYIUROROWKJXCEK-OEXUWWALSA-N
MW520.09 g/mol
LogP7.78
Rot. Bonds10

About 3-[[4-[(2S)-1-(4-chlorophenyl)-1-(2-methyl-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid

3-[[4-[(2S)-1-(4-chlorophenyl)-1-(2-methyl-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 129010852) has the molecular formula C30H30ClNO3S and a molecular weight of 520.09 g/mol. Its IUPAC name is 3-[[4-[(2S)-1-(4-chlorophenyl)-1-(2-methyl-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(2S)-1-(4-chlorophenyl)-1-(2-methyl-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid
PubChem CID129010852
Molecular FormulaC30H30ClNO3S
Molecular Weight520.09 g/mol
Exact Mass519.16
IUPAC Name3-[[4-[(2S)-1-(4-chlorophenyl)-1-(2-methyl-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid
SMILESCCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1c(C)sc2ccccc12
InChIInChI=1S/C30H30ClNO3S/c1-3-6-24(20-9-11-22(12-10-20)30(35)32-18-17-27(33)34)29(21-13-15-23(31)16-14-21)28-19(2)36-26-8-5-4-7-25(26)28/h4-5,7-16,24,29H,3,6,17-18H2,1-2H3,(H,32,35)(H,33,34)/t24-,29?/m1/s1
InChIKeyYIUROROWKJXCEK-OEXUWWALSA-N
XLogP7.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.09
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2S)-1-(4-chlorophenyl)-1-(2-methyl-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(2S)-1-(4-chlorophenyl)-1-(2-methyl-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid (CID 129010852) is 3-[[4-[(2S)-1-(4-chlorophenyl)-1-(2-methyl-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(2S)-1-(4-chlorophenyl)-1-(2-methyl-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(2S)-1-(4-chlorophenyl)-1-(2-methyl-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid is CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1c(C)sc2ccccc12.
What is the InChIKey of 3-[[4-[(2S)-1-(4-chlorophenyl)-1-(2-methyl-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid?
The InChIKey is YIUROROWKJXCEK-OEXUWWALSA-N. The full InChI is InChI=1S/C30H30ClNO3S/c1-3-6-24(20-9-11-22(12-10-20)30(35)32-18-17-27(33)34)29(21-13-15-23(31)16-14-21)28-19(2)36-26-8-5-4-7-25(26)28/h4-5,7-16,24,29H,3,6,17-18H2,1-2H3,(H,32,35)(H,33,34)/t24-,29?/m1/s1.
What are the key properties of 3-[[4-[(2S)-1-(4-chlorophenyl)-1-(2-methyl-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid?
3-[[4-[(2S)-1-(4-chlorophenyl)-1-(2-methyl-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 520.09 g/mol, XLogP of 7.78, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2S)-1-(4-chlorophenyl)-1-(2-methyl-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 129010852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).