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

C24H37N3O6S — CID 92507036

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

(2S)-3-methyl-2-[[1-[(2R,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid (PubChem CID 92507036) has the molecular formula C24H37N3O6S and a molecular weight of 495.64 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[1-[(2R,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-3-methyl-2-[[1-[(2R,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid
• PubChem CID: 92507036
• Molecular Formula: C24H37N3O6S
• Molecular Weight: 495.64 g/mol
• Exact Mass: 495.24
• IUPAC Name: (2S)-3-methyl-2-[[1-[(2R,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid
• SMILES: CC[C@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@H](C(=O)O)C(C)C)CC1
• InChI: InChI=1S/C24H37N3O6S/c1-6-17(5)21(26-34(32,33)19-9-7-16(4)8-10-19)23(29)27-13-11-18(12-14-27)22(28)25-20(15(2)3)24(30)31/h7-10,15,17-18,20-21,26H,6,11-14H2,1-5H3,(H,25,28)(H,30,31)/t17-,20-,21+/m0/s1
• InChIKey: GDPHYVWXATZNEZ-DZFGPLHGSA-N
• XLogP: 2.15
• TPSA: 132.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.64
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[1-[(2R,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid?

The IUPAC name of (2S)-3-methyl-2-[[1-[(2R,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid (CID 92507036) is (2S)-3-methyl-2-[[1-[(2R,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid.

What is the SMILES notation for (2S)-3-methyl-2-[[1-[(2R,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid?

The canonical SMILES for (2S)-3-methyl-2-[[1-[(2R,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid is CC[C@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@H](C(=O)O)C(C)C)CC1.

What is the InChIKey of (2S)-3-methyl-2-[[1-[(2R,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid?

The InChIKey is GDPHYVWXATZNEZ-DZFGPLHGSA-N. The full InChI is InChI=1S/C24H37N3O6S/c1-6-17(5)21(26-34(32,33)19-9-7-16(4)8-10-19)23(29)27-13-11-18(12-14-27)22(28)25-20(15(2)3)24(30)31/h7-10,15,17-18,20-21,26H,6,11-14H2,1-5H3,(H,25,28)(H,30,31)/t17-,20-,21+/m0/s1.

What are the key properties of (2S)-3-methyl-2-[[1-[(2R,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid?

(2S)-3-methyl-2-[[1-[(2R,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid has a molecular weight of 495.64 g/mol, XLogP of 2.15, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-methyl-2-[[1-[(2R,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 92507036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).