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

C26H38N2O7S — CID 5279195

IUPACtert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropoxy)amino]-1-phenylbutan-2-yl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OCC(C)C)cc1
InChIInChI=1S/C26H38N2O7S/c1-19(2)18-34-28(36(31,32)22-14-12-21(33-6)13-15-22)17-24(29)23(16-20-10-8-7-9-11-20)27-25(30)35-26(3,4)5/h7-15,19,23-24,29H,16-18H2,1-6H3,(H,27,30)/t23-,24+/m0/s1
InChIKeyZMTSUDMDVPYUFD-BJKOFHAPSA-N
MW522.66 g/mol
LogP3.77
Rot. Bonds12

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

tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropoxy)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 5279195) has the molecular formula C26H38N2O7S and a molecular weight of 522.66 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropoxy)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropoxy)amino]-1-phenylbutan-2-yl]carbamate
PubChem CID5279195
Molecular FormulaC26H38N2O7S
Molecular Weight522.66 g/mol
Exact Mass522.24
IUPAC Nametert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropoxy)amino]-1-phenylbutan-2-yl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OCC(C)C)cc1
InChIInChI=1S/C26H38N2O7S/c1-19(2)18-34-28(36(31,32)22-14-12-21(33-6)13-15-22)17-24(29)23(16-20-10-8-7-9-11-20)27-25(30)35-26(3,4)5/h7-15,19,23-24,29H,16-18H2,1-6H3,(H,27,30)/t23-,24+/m0/s1
InChIKeyZMTSUDMDVPYUFD-BJKOFHAPSA-N
XLogP3.77
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.66
LogP ≤ 53.77
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-(2-methylpropoxy)amino]-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropoxy)amino]-1-phenylbutan-2-yl]carbamate (CID 5279195) is tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropoxy)amino]-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropoxy)amino]-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropoxy)amino]-1-phenylbutan-2-yl]carbamate is COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OCC(C)C)cc1.
What is the InChIKey of tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropoxy)amino]-1-phenylbutan-2-yl]carbamate?
The InChIKey is ZMTSUDMDVPYUFD-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H38N2O7S/c1-19(2)18-34-28(36(31,32)22-14-12-21(33-6)13-15-22)17-24(29)23(16-20-10-8-7-9-11-20)27-25(30)35-26(3,4)5/h7-15,19,23-24,29H,16-18H2,1-6H3,(H,27,30)/t23-,24+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropoxy)amino]-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropoxy)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 522.66 g/mol, XLogP of 3.77, 12 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-(2-methylpropoxy)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 5279195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).