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

C28H34N2O7S — CID 5279199

IUPACtert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-phenoxyamino]-1-phenylbutan-2-yl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Oc2ccccc2)cc1
InChIInChI=1S/C28H34N2O7S/c1-28(2,3)36-27(32)29-25(19-21-11-7-5-8-12-21)26(31)20-30(37-23-13-9-6-10-14-23)38(33,34)24-17-15-22(35-4)16-18-24/h5-18,25-26,31H,19-20H2,1-4H3,(H,29,32)/t25-,26+/m0/s1
InChIKeyGCANREIOWKPDFF-IZZNHLLZSA-N
MW542.65 g/mol
LogP4.18
Rot. Bonds11

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

tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-phenoxyamino]-1-phenylbutan-2-yl]carbamate (PubChem CID 5279199) has the molecular formula C28H34N2O7S and a molecular weight of 542.65 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-phenoxyamino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-phenoxyamino]-1-phenylbutan-2-yl]carbamate
PubChem CID5279199
Molecular FormulaC28H34N2O7S
Molecular Weight542.65 g/mol
Exact Mass542.21
IUPAC Nametert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-phenoxyamino]-1-phenylbutan-2-yl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Oc2ccccc2)cc1
InChIInChI=1S/C28H34N2O7S/c1-28(2,3)36-27(32)29-25(19-21-11-7-5-8-12-21)26(31)20-30(37-23-13-9-6-10-14-23)38(33,34)24-17-15-22(35-4)16-18-24/h5-18,25-26,31H,19-20H2,1-4H3,(H,29,32)/t25-,26+/m0/s1
InChIKeyGCANREIOWKPDFF-IZZNHLLZSA-N
XLogP4.18
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.65
LogP ≤ 54.18
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-phenoxyamino]-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-phenoxyamino]-1-phenylbutan-2-yl]carbamate (CID 5279199) is tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-phenoxyamino]-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-phenoxyamino]-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-phenoxyamino]-1-phenylbutan-2-yl]carbamate is COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Oc2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-phenoxyamino]-1-phenylbutan-2-yl]carbamate?
The InChIKey is GCANREIOWKPDFF-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H34N2O7S/c1-28(2,3)36-27(32)29-25(19-21-11-7-5-8-12-21)26(31)20-30(37-23-13-9-6-10-14-23)38(33,34)24-17-15-22(35-4)16-18-24/h5-18,25-26,31H,19-20H2,1-4H3,(H,29,32)/t25-,26+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-phenoxyamino]-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-phenoxyamino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 542.65 g/mol, XLogP of 4.18, 11 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-phenoxyamino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 5279199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).