(3S)-4-[[(2R,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid

C28H40N2O7S — CID 10053249

About (3S)-4-[[(2R,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid

(3S)-4-[[(2R,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid (PubChem CID 10053249) has the molecular formula C28H40N2O7S and a molecular weight of 548.70 g/mol. Its IUPAC name is (3S)-4-[[(2R,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2R,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid
• PubChem CID: 10053249
• Molecular Formula: C28H40N2O7S
• Molecular Weight: 548.70 g/mol
• Exact Mass: 548.26
• IUPAC Name: (3S)-4-[[(2R,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid
• SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@H](O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)C(C)(C)C(=O)O)cc1
• InChI: InChI=1S/C28H40N2O7S/c1-19(2)17-30(38(35,36)23-14-12-22(37-6)13-15-23)18-25(31)24(16-21-10-8-7-9-11-21)29-26(32)20(3)28(4,5)27(33)34/h7-15,19-20,24-25,31H,16-18H2,1-6H3,(H,29,32)(H,33,34)/t20-,24-,25+/m1/s1
• InChIKey: IHBGHZXFCFGNIY-ZPZUNKDASA-N
• XLogP: 3.18
• TPSA: 133.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.70
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2R,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2R,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid (CID 10053249) is (3S)-4-[[(2R,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2R,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2R,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@H](O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)C(C)(C)C(=O)O)cc1.

What is the InChIKey of (3S)-4-[[(2R,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid?

The InChIKey is IHBGHZXFCFGNIY-ZPZUNKDASA-N. The full InChI is InChI=1S/C28H40N2O7S/c1-19(2)17-30(38(35,36)23-14-12-22(37-6)13-15-23)18-25(31)24(16-21-10-8-7-9-11-21)29-26(32)20(3)28(4,5)27(33)34/h7-15,19-20,24-25,31H,16-18H2,1-6H3,(H,29,32)(H,33,34)/t20-,24-,25+/m1/s1.

What are the key properties of (3S)-4-[[(2R,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid?

(3S)-4-[[(2R,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid has a molecular weight of 548.70 g/mol, XLogP of 3.18, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2R,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid is sourced from PubChem (CID 10053249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).