(2S)-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]propanoic acid

C22H33N3O6S — CID 663943

IUPAC(2S)-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]propanoic acid
SMILESCC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@@H](C)C(=O)O)CC1
InChIInChI=1S/C22H33N3O6S/c1-5-15(3)19(24-32(30,31)18-8-6-14(2)7-9-18)21(27)25-12-10-17(11-13-25)20(26)23-16(4)22(28)29/h6-9,15-17,19,24H,5,10-13H2,1-4H3,(H,23,26)(H,28,29)/t15-,16-,19-/m0/s1
InChIKeyLBSZOKPTPACIMA-BXWFABGCSA-N
MW467.59 g/mol
LogP1.52
Rot. Bonds9

About (2S)-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]propanoic acid

(2S)-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 663943) has the molecular formula C22H33N3O6S and a molecular weight of 467.59 g/mol. Its IUPAC name is (2S)-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]propanoic acid
PubChem CID663943
Molecular FormulaC22H33N3O6S
Molecular Weight467.59 g/mol
Exact Mass467.21
IUPAC Name(2S)-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]propanoic acid
SMILESCC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@@H](C)C(=O)O)CC1
InChIInChI=1S/C22H33N3O6S/c1-5-15(3)19(24-32(30,31)18-8-6-14(2)7-9-18)21(27)25-12-10-17(11-13-25)20(26)23-16(4)22(28)29/h6-9,15-17,19,24H,5,10-13H2,1-4H3,(H,23,26)(H,28,29)/t15-,16-,19-/m0/s1
InChIKeyLBSZOKPTPACIMA-BXWFABGCSA-N
XLogP1.52
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]propanoic acid (CID 663943) is (2S)-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]propanoic acid is CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@@H](C)C(=O)O)CC1.
What is the InChIKey of (2S)-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]propanoic acid?
The InChIKey is LBSZOKPTPACIMA-BXWFABGCSA-N. The full InChI is InChI=1S/C22H33N3O6S/c1-5-15(3)19(24-32(30,31)18-8-6-14(2)7-9-18)21(27)25-12-10-17(11-13-25)20(26)23-16(4)22(28)29/h6-9,15-17,19,24H,5,10-13H2,1-4H3,(H,23,26)(H,28,29)/t15-,16-,19-/m0/s1.
What are the key properties of (2S)-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]propanoic acid?
(2S)-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 467.59 g/mol, XLogP of 1.52, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 663943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).