(2S)-2-[[5-[4-(3-cyclohexylpropanoylamino)phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid

C24H31N3O4S — CID 73356639

IUPAC(2S)-2-[[5-[4-(3-cyclohexylpropanoylamino)phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ncc(-c2ccc(NC(=O)CCC3CCCCC3)cc2)s1)C(=O)O
InChIInChI=1S/C24H31N3O4S/c1-15(2)21(24(30)31)27-22(29)23-25-14-19(32-23)17-9-11-18(12-10-17)26-20(28)13-8-16-6-4-3-5-7-16/h9-12,14-16,21H,3-8,13H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)/t21-/m0/s1
InChIKeyGCZBIPHLLKXZFW-NRFANRHFSA-N
MW457.60 g/mol
LogP4.95
Rot. Bonds9

About (2S)-2-[[5-[4-(3-cyclohexylpropanoylamino)phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid

(2S)-2-[[5-[4-(3-cyclohexylpropanoylamino)phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 73356639) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is (2S)-2-[[5-[4-(3-cyclohexylpropanoylamino)phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[4-(3-cyclohexylpropanoylamino)phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
PubChem CID73356639
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC Name(2S)-2-[[5-[4-(3-cyclohexylpropanoylamino)phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ncc(-c2ccc(NC(=O)CCC3CCCCC3)cc2)s1)C(=O)O
InChIInChI=1S/C24H31N3O4S/c1-15(2)21(24(30)31)27-22(29)23-25-14-19(32-23)17-9-11-18(12-10-17)26-20(28)13-8-16-6-4-3-5-7-16/h9-12,14-16,21H,3-8,13H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)/t21-/m0/s1
InChIKeyGCZBIPHLLKXZFW-NRFANRHFSA-N
XLogP4.95
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[5-[4-(3-cyclohexylpropanoylamino)phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic 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-[[5-[4-(3-cyclohexylpropanoylamino)phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[5-[4-(3-cyclohexylpropanoylamino)phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid (CID 73356639) is (2S)-2-[[5-[4-(3-cyclohexylpropanoylamino)phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[5-[4-(3-cyclohexylpropanoylamino)phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[5-[4-(3-cyclohexylpropanoylamino)phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1ncc(-c2ccc(NC(=O)CCC3CCCCC3)cc2)s1)C(=O)O.
What is the InChIKey of (2S)-2-[[5-[4-(3-cyclohexylpropanoylamino)phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is GCZBIPHLLKXZFW-NRFANRHFSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-15(2)21(24(30)31)27-22(29)23-25-14-19(32-23)17-9-11-18(12-10-17)26-20(28)13-8-16-6-4-3-5-7-16/h9-12,14-16,21H,3-8,13H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)/t21-/m0/s1.
What are the key properties of (2S)-2-[[5-[4-(3-cyclohexylpropanoylamino)phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid?
(2S)-2-[[5-[4-(3-cyclohexylpropanoylamino)phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 457.60 g/mol, XLogP of 4.95, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[4-(3-cyclohexylpropanoylamino)phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 73356639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).