methyl (3S)-3-[[(3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamoyloxy]butanoate

C28H40N2O8S — CID 145483946

About methyl (3S)-3-[[(3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamoyloxy]butanoate

methyl (3S)-3-[[(3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamoyloxy]butanoate (PubChem CID 145483946) has the molecular formula C28H40N2O8S and a molecular weight of 564.70 g/mol. Its IUPAC name is methyl (3S)-3-[[(3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamoyloxy]butanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[[(3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamoyloxy]butanoate
• PubChem CID: 145483946
• Molecular Formula: C28H40N2O8S
• Molecular Weight: 564.70 g/mol
• Exact Mass: 564.25
• IUPAC Name: methyl (3S)-3-[[(3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamoyloxy]butanoate
• SMILES: CC[C@@H](C)CN(C[C@@H](O)C(Cc1ccccc1)NC(=O)O[C@@H](C)CC(=O)OC)S(=O)(=O)c1cccc(OC)c1
• InChI: InChI=1S/C28H40N2O8S/c1-6-20(2)18-30(39(34,35)24-14-10-13-23(17-24)36-4)19-26(31)25(16-22-11-8-7-9-12-22)29-28(33)38-21(3)15-27(32)37-5/h7-14,17,20-21,25-26,31H,6,15-16,18-19H2,1-5H3,(H,29,33)/t20-,21+,25?,26-/m1/s1
• InChIKey: ASTBLZHTOBWQDQ-YZEJUUSSSA-N
• XLogP: 3.38
• TPSA: 131.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.70
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[(3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamoyloxy]butanoate?

The IUPAC name of methyl (3S)-3-[[(3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamoyloxy]butanoate (CID 145483946) is methyl (3S)-3-[[(3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamoyloxy]butanoate.

What is the SMILES notation for methyl (3S)-3-[[(3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamoyloxy]butanoate?

The canonical SMILES for methyl (3S)-3-[[(3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamoyloxy]butanoate is CC[C@@H](C)CN(C[C@@H](O)C(Cc1ccccc1)NC(=O)O[C@@H](C)CC(=O)OC)S(=O)(=O)c1cccc(OC)c1.

What is the InChIKey of methyl (3S)-3-[[(3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamoyloxy]butanoate?

The InChIKey is ASTBLZHTOBWQDQ-YZEJUUSSSA-N. The full InChI is InChI=1S/C28H40N2O8S/c1-6-20(2)18-30(39(34,35)24-14-10-13-23(17-24)36-4)19-26(31)25(16-22-11-8-7-9-12-22)29-28(33)38-21(3)15-27(32)37-5/h7-14,17,20-21,25-26,31H,6,15-16,18-19H2,1-5H3,(H,29,33)/t20-,21+,25?,26-/m1/s1.

What are the key properties of methyl (3S)-3-[[(3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamoyloxy]butanoate?

methyl (3S)-3-[[(3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamoyloxy]butanoate has a molecular weight of 564.70 g/mol, XLogP of 3.38, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[[(3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamoyloxy]butanoate is sourced from PubChem (CID 145483946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).