tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentan-3-yloxyamino]-1-phenylbutan-2-yl]carbamate

C27H40N2O7S — CID 5279194

IUPACtert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentan-3-yloxyamino]-1-phenylbutan-2-yl]carbamate
SMILESCCC(CC)ON(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H40N2O7S/c1-7-21(8-2)36-29(37(32,33)23-16-14-22(34-6)15-17-23)19-25(30)24(18-20-12-10-9-11-13-20)28-26(31)35-27(3,4)5/h9-17,21,24-25,30H,7-8,18-19H2,1-6H3,(H,28,31)/t24-,25+/m0/s1
InChIKeyKBIPGDRYFVMXGQ-LOSJGSFVSA-N
MW536.69 g/mol
LogP4.30
Rot. Bonds13

About tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentan-3-yloxyamino]-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentan-3-yloxyamino]-1-phenylbutan-2-yl]carbamate (PubChem CID 5279194) has the molecular formula C27H40N2O7S and a molecular weight of 536.69 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentan-3-yloxyamino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentan-3-yloxyamino]-1-phenylbutan-2-yl]carbamate
PubChem CID5279194
Molecular FormulaC27H40N2O7S
Molecular Weight536.69 g/mol
Exact Mass536.26
IUPAC Nametert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentan-3-yloxyamino]-1-phenylbutan-2-yl]carbamate
SMILESCCC(CC)ON(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H40N2O7S/c1-7-21(8-2)36-29(37(32,33)23-16-14-22(34-6)15-17-23)19-25(30)24(18-20-12-10-9-11-13-20)28-26(31)35-27(3,4)5/h9-17,21,24-25,30H,7-8,18-19H2,1-6H3,(H,28,31)/t24-,25+/m0/s1
InChIKeyKBIPGDRYFVMXGQ-LOSJGSFVSA-N
XLogP4.30
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.69
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentan-3-yloxyamino]-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentan-3-yloxyamino]-1-phenylbutan-2-yl]carbamate (CID 5279194) is tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentan-3-yloxyamino]-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentan-3-yloxyamino]-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentan-3-yloxyamino]-1-phenylbutan-2-yl]carbamate is CCC(CC)ON(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentan-3-yloxyamino]-1-phenylbutan-2-yl]carbamate?
The InChIKey is KBIPGDRYFVMXGQ-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H40N2O7S/c1-7-21(8-2)36-29(37(32,33)23-16-14-22(34-6)15-17-23)19-25(30)24(18-20-12-10-9-11-13-20)28-26(31)35-27(3,4)5/h9-17,21,24-25,30H,7-8,18-19H2,1-6H3,(H,28,31)/t24-,25+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentan-3-yloxyamino]-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentan-3-yloxyamino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 536.69 g/mol, XLogP of 4.30, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentan-3-yloxyamino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 5279194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).