tert-butyl N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-1-phenylbutan-2-yl]carbamate

C31H46N2O8S — CID 59973781

About tert-butyl N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 59973781) has the molecular formula C31H46N2O8S and a molecular weight of 606.78 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 59973781
• Molecular Formula: C31H46N2O8S
• Molecular Weight: 606.78 g/mol
• Exact Mass: 606.30
• IUPAC Name: tert-butyl N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-1-phenylbutan-2-yl]carbamate
• SMILES: COc1ccc(S(=O)(=O)N(CC(C)CCC2(C)OCCO2)CC(O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C31H46N2O8S/c1-23(16-17-31(5)39-18-19-40-31)21-33(42(36,37)26-14-12-25(38-6)13-15-26)22-28(34)27(20-24-10-8-7-9-11-24)32-29(35)41-30(2,3)4/h7-15,23,27-28,34H,16-22H2,1-6H3,(H,32,35)/t23?,27-,28?/m0/s1
• InChIKey: YTMHDUBOHARILT-ZHAXYGCDSA-N
• XLogP: 4.36
• TPSA: 123.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.78
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-1-phenylbutan-2-yl]carbamate (CID 59973781) is tert-butyl N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-1-phenylbutan-2-yl]carbamate is COc1ccc(S(=O)(=O)N(CC(C)CCC2(C)OCCO2)CC(O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is YTMHDUBOHARILT-ZHAXYGCDSA-N. The full InChI is InChI=1S/C31H46N2O8S/c1-23(16-17-31(5)39-18-19-40-31)21-33(42(36,37)26-14-12-25(38-6)13-15-26)22-28(34)27(20-24-10-8-7-9-11-24)32-29(35)41-30(2,3)4/h7-15,23,27-28,34H,16-22H2,1-6H3,(H,32,35)/t23?,27-,28?/m0/s1.

What are the key properties of tert-butyl N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-1-phenylbutan-2-yl]carbamate?

tert-butyl N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 606.78 g/mol, XLogP of 4.36, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59973781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).