[(3R)-3-(phenylmethoxycarbonylamino)-4-phenylsulfanylbutyl] 4-nitrobenzoate

C25H24N2O6S — CID 142823799

IUPAC[(3R)-3-(phenylmethoxycarbonylamino)-4-phenylsulfanylbutyl] 4-nitrobenzoate
SMILESO=C(N[C@H](CCOC(=O)c1ccc([N+](=O)[O-])cc1)CSc1ccccc1)OCc1ccccc1
InChIInChI=1S/C25H24N2O6S/c28-24(20-11-13-22(14-12-20)27(30)31)32-16-15-21(18-34-23-9-5-2-6-10-23)26-25(29)33-17-19-7-3-1-4-8-19/h1-14,21H,15-18H2,(H,26,29)/t21-/m1/s1
InChIKeyGBSBDCYLRVHVKE-OAQYLSRUSA-N
MW480.54 g/mol
LogP5.23
Rot. Bonds11

About [(3R)-3-(phenylmethoxycarbonylamino)-4-phenylsulfanylbutyl] 4-nitrobenzoate

[(3R)-3-(phenylmethoxycarbonylamino)-4-phenylsulfanylbutyl] 4-nitrobenzoate (PubChem CID 142823799) has the molecular formula C25H24N2O6S and a molecular weight of 480.54 g/mol. Its IUPAC name is [(3R)-3-(phenylmethoxycarbonylamino)-4-phenylsulfanylbutyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(3R)-3-(phenylmethoxycarbonylamino)-4-phenylsulfanylbutyl] 4-nitrobenzoate
PubChem CID142823799
Molecular FormulaC25H24N2O6S
Molecular Weight480.54 g/mol
Exact Mass480.14
IUPAC Name[(3R)-3-(phenylmethoxycarbonylamino)-4-phenylsulfanylbutyl] 4-nitrobenzoate
SMILESO=C(N[C@H](CCOC(=O)c1ccc([N+](=O)[O-])cc1)CSc1ccccc1)OCc1ccccc1
InChIInChI=1S/C25H24N2O6S/c28-24(20-11-13-22(14-12-20)27(30)31)32-16-15-21(18-34-23-9-5-2-6-10-23)26-25(29)33-17-19-7-3-1-4-8-19/h1-14,21H,15-18H2,(H,26,29)/t21-/m1/s1
InChIKeyGBSBDCYLRVHVKE-OAQYLSRUSA-N
XLogP5.23
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.54
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-4-(4-fluorophenyl)sulfanyl-3-(phenylmethoxycarbonylamino)butyl] methanesulfonate
CID 171543046
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
benzyl N-[(R)-diethoxyphosphoryl-(4-nitrophenyl)methyl]carbamate
CID 101262306
(4-nitrophenyl)methyl N-(2-chloro-2-oxo-1-phenylethyl)carbamate
CID 88756555
benzyl N-[(2S)-4-morpholin-4-yl-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate
CID 124645577
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
(4-nitrophenyl)methyl naphthalene-2-carboxylate
CID 2507538
benzyl N-[(2S)-3-hydroxy-1,4-bis(phenylsulfanyl)butan-2-yl]carbamate
CID 57193424
benzyl N-(4-nitroanilino)carbamate
CID 101274161
(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate
CID 70581994
(4-nitrophenyl)methyl 4-[(E)-2-phenylethenyl]benzoate
CID 50888339

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(phenylmethoxycarbonylamino)-4-phenylsulfanylbutyl] 4-nitrobenzoate?
The IUPAC name of [(3R)-3-(phenylmethoxycarbonylamino)-4-phenylsulfanylbutyl] 4-nitrobenzoate (CID 142823799) is [(3R)-3-(phenylmethoxycarbonylamino)-4-phenylsulfanylbutyl] 4-nitrobenzoate.
What is the SMILES notation for [(3R)-3-(phenylmethoxycarbonylamino)-4-phenylsulfanylbutyl] 4-nitrobenzoate?
The canonical SMILES for [(3R)-3-(phenylmethoxycarbonylamino)-4-phenylsulfanylbutyl] 4-nitrobenzoate is O=C(N[C@H](CCOC(=O)c1ccc([N+](=O)[O-])cc1)CSc1ccccc1)OCc1ccccc1.
What is the InChIKey of [(3R)-3-(phenylmethoxycarbonylamino)-4-phenylsulfanylbutyl] 4-nitrobenzoate?
The InChIKey is GBSBDCYLRVHVKE-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H24N2O6S/c28-24(20-11-13-22(14-12-20)27(30)31)32-16-15-21(18-34-23-9-5-2-6-10-23)26-25(29)33-17-19-7-3-1-4-8-19/h1-14,21H,15-18H2,(H,26,29)/t21-/m1/s1.
What are the key properties of [(3R)-3-(phenylmethoxycarbonylamino)-4-phenylsulfanylbutyl] 4-nitrobenzoate?
[(3R)-3-(phenylmethoxycarbonylamino)-4-phenylsulfanylbutyl] 4-nitrobenzoate has a molecular weight of 480.54 g/mol, XLogP of 5.23, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(phenylmethoxycarbonylamino)-4-phenylsulfanylbutyl] 4-nitrobenzoate is sourced from PubChem (CID 142823799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).