(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(piperidine-3-carbonylamino)benzoyl]amino]butanoic acid

C24H29N3O4S — CID 91203512

IUPAC(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(piperidine-3-carbonylamino)benzoyl]amino]butanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(NC(=O)C2CCCNC2)cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C24H29N3O4S/c1-32-13-11-21(24(30)31)27-23(29)19-10-9-18(14-20(19)16-6-3-2-4-7-16)26-22(28)17-8-5-12-25-15-17/h2-4,6-7,9-10,14,17,21,25H,5,8,11-13,15H2,1H3,(H,26,28)(H,27,29)(H,30,31)/t17?,21-/m0/s1
InChIKeyAJNOGFVKGLCANM-LFABVHOISA-N
MW455.58 g/mol
LogP3.23
Rot. Bonds9

About (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(piperidine-3-carbonylamino)benzoyl]amino]butanoic acid

(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(piperidine-3-carbonylamino)benzoyl]amino]butanoic acid (PubChem CID 91203512) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(piperidine-3-carbonylamino)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(piperidine-3-carbonylamino)benzoyl]amino]butanoic acid
PubChem CID91203512
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Name(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(piperidine-3-carbonylamino)benzoyl]amino]butanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(NC(=O)C2CCCNC2)cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C24H29N3O4S/c1-32-13-11-21(24(30)31)27-23(29)19-10-9-18(14-20(19)16-6-3-2-4-7-16)26-22(28)17-8-5-12-25-15-17/h2-4,6-7,9-10,14,17,21,25H,5,8,11-13,15H2,1H3,(H,26,28)(H,27,29)(H,30,31)/t17?,21-/m0/s1
InChIKeyAJNOGFVKGLCANM-LFABVHOISA-N
XLogP3.23
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(piperidine-3-carbonylamino)benzoyl]amino]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

4-methylsulfanyl-2-[[2-phenyl-4-(piperazin-2-ylmethylamino)benzoyl]amino]butanoic acid
CID 20699649
4-methylsulfanyl-2-(piperidine-3-carbonylamino)butanoic acid
CID 61158625
(2S)-2-[[4-[(1-methylimidazole-2-carbonyl)amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59927098
2-[[4-[3-(1H-imidazol-5-yl)propanoylamino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623362
N-[3-methyl-4-(propan-2-ylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 119321700
(2S)-2-[[4-[[1H-imidazol-5-yl-(2,3,4-trimethylcyclohexa-2,4-dien-1-yl)methyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
CID 54017840
4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylsulfanylsulfinylamino)benzoyl]amino]butanoic acid
CID 20623823
(2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid
CID 11519484
lithium;hydride;2-[[2-(2-methylphenyl)-4-(4-phenylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281862
2-methyl-5-(piperidine-3-carbonylamino)benzoic acid
CID 63653513
4-methylsulfanyl-2-[[4-[(5-oxopyrrolidin-2-yl)methylsulfinamoyloxy]-2-phenylbenzoyl]amino]butanoic acid
CID 20623847
2-[[2-(2-methylphenyl)-4-[[2-(trifluoromethyl)benzoyl]amino]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623795

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(piperidine-3-carbonylamino)benzoyl]amino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(piperidine-3-carbonylamino)benzoyl]amino]butanoic acid (CID 91203512) is (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(piperidine-3-carbonylamino)benzoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(piperidine-3-carbonylamino)benzoyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(piperidine-3-carbonylamino)benzoyl]amino]butanoic acid is CSCC[C@H](NC(=O)c1ccc(NC(=O)C2CCCNC2)cc1-c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(piperidine-3-carbonylamino)benzoyl]amino]butanoic acid?
The InChIKey is AJNOGFVKGLCANM-LFABVHOISA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-32-13-11-21(24(30)31)27-23(29)19-10-9-18(14-20(19)16-6-3-2-4-7-16)26-22(28)17-8-5-12-25-15-17/h2-4,6-7,9-10,14,17,21,25H,5,8,11-13,15H2,1H3,(H,26,28)(H,27,29)(H,30,31)/t17?,21-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(piperidine-3-carbonylamino)benzoyl]amino]butanoic acid?
(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(piperidine-3-carbonylamino)benzoyl]amino]butanoic acid has a molecular weight of 455.58 g/mol, XLogP of 3.23, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(piperidine-3-carbonylamino)benzoyl]amino]butanoic acid is sourced from PubChem (CID 91203512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).