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

C23H35N3O7S — CID 40872640

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

(2S,3S)-3-hydroxy-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid (PubChem CID 40872640) has the molecular formula C23H35N3O7S and a molecular weight of 497.61 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-hydroxy-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid
• PubChem CID: 40872640
• Molecular Formula: C23H35N3O7S
• Molecular Weight: 497.61 g/mol
• Exact Mass: 497.22
• IUPAC Name: (2S,3S)-3-hydroxy-2-[[1-[(2S,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@H](C)O)CC1
• InChI: InChI=1S/C23H35N3O7S/c1-5-15(3)19(25-34(32,33)18-8-6-14(2)7-9-18)22(29)26-12-10-17(11-13-26)21(28)24-20(16(4)27)23(30)31/h6-9,15-17,19-20,25,27H,5,10-13H2,1-4H3,(H,24,28)(H,30,31)/t15-,16-,19-,20-/m0/s1
• InChIKey: HHQQZURKHPFOIC-FVCZOJIISA-N
• XLogP: 0.88
• TPSA: 153.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.61
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S,3S)-3-hydroxy-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid (CID 40872640) is (2S,3S)-3-hydroxy-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid.

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

The canonical SMILES for (2S,3S)-3-hydroxy-2-[[1-[(2S,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@H](C)O)CC1.

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

The InChIKey is HHQQZURKHPFOIC-FVCZOJIISA-N. The full InChI is InChI=1S/C23H35N3O7S/c1-5-15(3)19(25-34(32,33)18-8-6-14(2)7-9-18)22(29)26-12-10-17(11-13-26)21(28)24-20(16(4)27)23(30)31/h6-9,15-17,19-20,25,27H,5,10-13H2,1-4H3,(H,24,28)(H,30,31)/t15-,16-,19-,20-/m0/s1.

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

(2S,3S)-3-hydroxy-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid has a molecular weight of 497.61 g/mol, XLogP of 0.88, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-hydroxy-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 40872640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).