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

C26H38N2O6S — CID 69318902

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

N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-hydroxy-N-[(3-methoxyphenyl)methyl]-3-(3-methylbutylsulfonyl)propanamide (PubChem CID 69318902) has the molecular formula C26H38N2O6S and a molecular weight of 506.67 g/mol. Its IUPAC name is N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-hydroxy-N-[(3-methoxyphenyl)methyl]-3-(3-methylbutylsulfonyl)propanamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-hydroxy-N-[(3-methoxyphenyl)methyl]-3-(3-methylbutylsulfonyl)propanamide
• PubChem CID: 69318902
• Molecular Formula: C26H38N2O6S
• Molecular Weight: 506.67 g/mol
• Exact Mass: 506.25
• IUPAC Name: N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-hydroxy-N-[(3-methoxyphenyl)methyl]-3-(3-methylbutylsulfonyl)propanamide
• SMILES: COc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2ccccc2)C(=O)C(O)CS(=O)(=O)CCC(C)C)c1
• InChI: InChI=1S/C26H38N2O6S/c1-19(2)12-13-35(32,33)18-25(30)26(31)28(16-21-10-7-11-22(14-21)34-3)17-24(29)23(27)15-20-8-5-4-6-9-20/h4-11,14,19,23-25,29-30H,12-13,15-18,27H2,1-3H3/t23-,24+,25?/m0/s1
• InChIKey: JAGULUDOVZBTKI-ZXABPTRBSA-N
• XLogP: 1.78
• TPSA: 130.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.67
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-hydroxy-N-[(3-methoxyphenyl)methyl]-3-(3-methylbutylsulfonyl)propanamide (CID 69318902) is N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-hydroxy-N-[(3-methoxyphenyl)methyl]-3-(3-methylbutylsulfonyl)propanamide.

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

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

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

The InChIKey is JAGULUDOVZBTKI-ZXABPTRBSA-N. The full InChI is InChI=1S/C26H38N2O6S/c1-19(2)12-13-35(32,33)18-25(30)26(31)28(16-21-10-7-11-22(14-21)34-3)17-24(29)23(27)15-20-8-5-4-6-9-20/h4-11,14,19,23-25,29-30H,12-13,15-18,27H2,1-3H3/t23-,24+,25?/m0/s1.

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

N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-hydroxy-N-[(3-methoxyphenyl)methyl]-3-(3-methylbutylsulfonyl)propanamide has a molecular weight of 506.67 g/mol, XLogP of 1.78, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-hydroxy-N-[(3-methoxyphenyl)methyl]-3-(3-methylbutylsulfonyl)propanamide is sourced from PubChem (CID 69318902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).