[(1S,2R)-1-[benzyl-[3-(4-cyano-2-methylbutyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamic acid

C24H31N3O6S — CID 21356813

IUPAC[(1S,2R)-1-[benzyl-[3-(4-cyano-2-methylbutyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](NC(=O)O)[C@@H](C)O)cc1CC(C)CCC#N
InChIInChI=1S/C24H31N3O6S/c1-17(8-7-13-25)14-20-15-21(11-12-22(20)33-3)34(31,32)27(16-19-9-5-4-6-10-19)23(18(2)28)26-24(29)30/h4-6,9-12,15,17-18,23,26,28H,7-8,14,16H2,1-3H3,(H,29,30)/t17?,18-,23+/m1/s1
InChIKeyRMLDRHUYCYTWQK-GTGLXDFNSA-N
MW489.59 g/mol
LogP3.34
Rot. Bonds12

About [(1S,2R)-1-[benzyl-[3-(4-cyano-2-methylbutyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamic acid

[(1S,2R)-1-[benzyl-[3-(4-cyano-2-methylbutyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamic acid (PubChem CID 21356813) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is [(1S,2R)-1-[benzyl-[3-(4-cyano-2-methylbutyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamic acid.

Molecular Properties

Compound Name[(1S,2R)-1-[benzyl-[3-(4-cyano-2-methylbutyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamic acid
PubChem CID21356813
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Name[(1S,2R)-1-[benzyl-[3-(4-cyano-2-methylbutyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](NC(=O)O)[C@@H](C)O)cc1CC(C)CCC#N
InChIInChI=1S/C24H31N3O6S/c1-17(8-7-13-25)14-20-15-21(11-12-22(20)33-3)34(31,32)27(16-19-9-5-4-6-10-19)23(18(2)28)26-24(29)30/h4-6,9-12,15,17-18,23,26,28H,7-8,14,16H2,1-3H3,(H,29,30)/t17?,18-,23+/m1/s1
InChIKeyRMLDRHUYCYTWQK-GTGLXDFNSA-N
XLogP3.34
TPSA139.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,3-dioxan-5-yl N-[1-[benzyl-(3-cyclopentyloxy-4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]carbamate
CID 70034892
[(3S)-oxolan-3-yl] N-[(2R)-1-[benzyl-[3-(2,2-dimethyl-5-oxohexyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate
CID 70130694
N-(3-cyanopropyl)-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide
CID 70087713
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(1S,2R)-1-[benzyl-[3-(2,2-dimethyl-5-nitrosohexyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate
CID 91074904
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(1S,2R)-1-[benzyl-[3-(2,2-dimethyl-5-oxoheptyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate
CID 21356705
tert-butyl N-[(1S,2R)-1-[benzyl-[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylamino]-2-hydroxypropyl]carbamate
CID 69224584
2-[benzyl-(4-methoxy-3-methylphenyl)sulfonylamino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 30401389
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 30401079
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 28544211
2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(1-phenylethyl)acetamide
CID 2984766
2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 30401445
2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 43872602

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-1-[benzyl-[3-(4-cyano-2-methylbutyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamic acid?
The IUPAC name of [(1S,2R)-1-[benzyl-[3-(4-cyano-2-methylbutyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamic acid (CID 21356813) is [(1S,2R)-1-[benzyl-[3-(4-cyano-2-methylbutyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamic acid.
What is the SMILES notation for [(1S,2R)-1-[benzyl-[3-(4-cyano-2-methylbutyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamic acid?
The canonical SMILES for [(1S,2R)-1-[benzyl-[3-(4-cyano-2-methylbutyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamic acid is COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](NC(=O)O)[C@@H](C)O)cc1CC(C)CCC#N.
What is the InChIKey of [(1S,2R)-1-[benzyl-[3-(4-cyano-2-methylbutyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamic acid?
The InChIKey is RMLDRHUYCYTWQK-GTGLXDFNSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-17(8-7-13-25)14-20-15-21(11-12-22(20)33-3)34(31,32)27(16-19-9-5-4-6-10-19)23(18(2)28)26-24(29)30/h4-6,9-12,15,17-18,23,26,28H,7-8,14,16H2,1-3H3,(H,29,30)/t17?,18-,23+/m1/s1.
What are the key properties of [(1S,2R)-1-[benzyl-[3-(4-cyano-2-methylbutyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamic acid?
[(1S,2R)-1-[benzyl-[3-(4-cyano-2-methylbutyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamic acid has a molecular weight of 489.59 g/mol, XLogP of 3.34, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-1-[benzyl-[3-(4-cyano-2-methylbutyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamic acid is sourced from PubChem (CID 21356813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).