(2S)-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]-2-methyl-3-(3-methylbutylsulfonyl)propanamide

C27H40N2O5S — CID 173159390

About (2S)-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]-2-methyl-3-(3-methylbutylsulfonyl)propanamide

(2S)-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]-2-methyl-3-(3-methylbutylsulfonyl)propanamide (PubChem CID 173159390) has the molecular formula C27H40N2O5S and a molecular weight of 504.69 g/mol. Its IUPAC name is (2S)-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]-2-methyl-3-(3-methylbutylsulfonyl)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]-2-methyl-3-(3-methylbutylsulfonyl)propanamide
• PubChem CID: 173159390
• Molecular Formula: C27H40N2O5S
• Molecular Weight: 504.69 g/mol
• Exact Mass: 504.27
• IUPAC Name: (2S)-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]-2-methyl-3-(3-methylbutylsulfonyl)propanamide
• SMILES: COc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2ccccc2)C(=O)[C@H](C)CS(=O)(=O)CCC(C)C)c1
• InChI: InChI=1S/C27H40N2O5S/c1-20(2)13-14-35(32,33)19-21(3)27(31)29(17-23-11-8-12-24(15-23)34-4)18-26(30)25(28)16-22-9-6-5-7-10-22/h5-12,15,20-21,25-26,30H,13-14,16-19,28H2,1-4H3/t21-,25+,26-/m1/s1
• InChIKey: IQGFUIPTFQEQGO-QGUKFAFCSA-N
• XLogP: 3.05
• TPSA: 109.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.69
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]-2-methyl-3-(3-methylbutylsulfonyl)propanamide?

The IUPAC name of (2S)-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]-2-methyl-3-(3-methylbutylsulfonyl)propanamide (CID 173159390) is (2S)-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]-2-methyl-3-(3-methylbutylsulfonyl)propanamide.

What is the SMILES notation for (2S)-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]-2-methyl-3-(3-methylbutylsulfonyl)propanamide?

The canonical SMILES for (2S)-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]-2-methyl-3-(3-methylbutylsulfonyl)propanamide is COc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2ccccc2)C(=O)[C@H](C)CS(=O)(=O)CCC(C)C)c1.

What is the InChIKey of (2S)-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]-2-methyl-3-(3-methylbutylsulfonyl)propanamide?

The InChIKey is IQGFUIPTFQEQGO-QGUKFAFCSA-N. The full InChI is InChI=1S/C27H40N2O5S/c1-20(2)13-14-35(32,33)19-21(3)27(31)29(17-23-11-8-12-24(15-23)34-4)18-26(30)25(28)16-22-9-6-5-7-10-22/h5-12,15,20-21,25-26,30H,13-14,16-19,28H2,1-4H3/t21-,25+,26-/m1/s1.

What are the key properties of (2S)-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]-2-methyl-3-(3-methylbutylsulfonyl)propanamide?

(2S)-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]-2-methyl-3-(3-methylbutylsulfonyl)propanamide has a molecular weight of 504.69 g/mol, XLogP of 3.05, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]-2-methyl-3-(3-methylbutylsulfonyl)propanamide is sourced from PubChem (CID 173159390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).