benzyl N-[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]butyl]carbamate

C27H31N3O7S — CID 11261246

IUPACbenzyl N-[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]butyl]carbamate
SMILESCC(C)ON([C@H](CCNC(=O)OCc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H31N3O7S/c1-20(2)37-30(38(34,35)24-15-13-23(14-16-24)22-11-7-4-8-12-22)25(26(31)29-33)17-18-28-27(32)36-19-21-9-5-3-6-10-21/h3-16,20,25,33H,17-19H2,1-2H3,(H,28,32)(H,29,31)/t25-/m1/s1
InChIKeyPKVXJRTWUNPBJP-RUZDIDTESA-N
MW541.63 g/mol
LogP3.87
Rot. Bonds12

About benzyl N-[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]butyl]carbamate

benzyl N-[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]butyl]carbamate (PubChem CID 11261246) has the molecular formula C27H31N3O7S and a molecular weight of 541.63 g/mol. Its IUPAC name is benzyl N-[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]butyl]carbamate
PubChem CID11261246
Molecular FormulaC27H31N3O7S
Molecular Weight541.63 g/mol
Exact Mass541.19
IUPAC Namebenzyl N-[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]butyl]carbamate
SMILESCC(C)ON([C@H](CCNC(=O)OCc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H31N3O7S/c1-20(2)37-30(38(34,35)24-15-13-23(14-16-24)22-11-7-4-8-12-22)25(26(31)29-33)17-18-28-27(32)36-19-21-9-5-3-6-10-21/h3-16,20,25,33H,17-19H2,1-2H3,(H,28,32)(H,29,31)/t25-/m1/s1
InChIKeyPKVXJRTWUNPBJP-RUZDIDTESA-N
XLogP3.87
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.63
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]butyl]carbamate?
The IUPAC name of benzyl N-[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]butyl]carbamate (CID 11261246) is benzyl N-[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]butyl]carbamate.
What is the SMILES notation for benzyl N-[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]butyl]carbamate?
The canonical SMILES for benzyl N-[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]butyl]carbamate is CC(C)ON([C@H](CCNC(=O)OCc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of benzyl N-[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]butyl]carbamate?
The InChIKey is PKVXJRTWUNPBJP-RUZDIDTESA-N. The full InChI is InChI=1S/C27H31N3O7S/c1-20(2)37-30(38(34,35)24-15-13-23(14-16-24)22-11-7-4-8-12-22)25(26(31)29-33)17-18-28-27(32)36-19-21-9-5-3-6-10-21/h3-16,20,25,33H,17-19H2,1-2H3,(H,28,32)(H,29,31)/t25-/m1/s1.
What are the key properties of benzyl N-[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]butyl]carbamate?
benzyl N-[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]butyl]carbamate has a molecular weight of 541.63 g/mol, XLogP of 3.87, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]butyl]carbamate is sourced from PubChem (CID 11261246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).