(2R,3S)-N-methoxy-N,2-dimethyl-3-[(4-methylphenyl)sulfinylamino]pentanamide

C15H24N2O3S — CID 102085256

IUPAC(2R,3S)-N-methoxy-N,2-dimethyl-3-[(4-methylphenyl)sulfinylamino]pentanamide
SMILESCC[C@H](NS(=O)c1ccc(C)cc1)[C@@H](C)C(=O)N(C)OC
InChIInChI=1S/C15H24N2O3S/c1-6-14(12(3)15(18)17(4)20-5)16-21(19)13-9-7-11(2)8-10-13/h7-10,12,14,16H,6H2,1-5H3/t12-,14+,21?/m1/s1
InChIKeyJPEXIQZQURFFHS-IOVQPCCLSA-N
MW312.44 g/mol
LogP2.04
Rot. Bonds7

About (2R,3S)-N-methoxy-N,2-dimethyl-3-[(4-methylphenyl)sulfinylamino]pentanamide

(2R,3S)-N-methoxy-N,2-dimethyl-3-[(4-methylphenyl)sulfinylamino]pentanamide (PubChem CID 102085256) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is (2R,3S)-N-methoxy-N,2-dimethyl-3-[(4-methylphenyl)sulfinylamino]pentanamide.

Molecular Properties

Compound Name(2R,3S)-N-methoxy-N,2-dimethyl-3-[(4-methylphenyl)sulfinylamino]pentanamide
PubChem CID102085256
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Name(2R,3S)-N-methoxy-N,2-dimethyl-3-[(4-methylphenyl)sulfinylamino]pentanamide
SMILESCC[C@H](NS(=O)c1ccc(C)cc1)[C@@H](C)C(=O)N(C)OC
InChIInChI=1S/C15H24N2O3S/c1-6-14(12(3)15(18)17(4)20-5)16-21(19)13-9-7-11(2)8-10-13/h7-10,12,14,16H,6H2,1-5H3/t12-,14+,21?/m1/s1
InChIKeyJPEXIQZQURFFHS-IOVQPCCLSA-N
XLogP2.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-methoxy-N-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]hexanamide
CID 11174421
(2R)-N-methoxy-N-methyl-2-[(1S)-1-[[(S)-(4-methylphenyl)sulfinyl]amino]prop-2-enyl]hept-6-enamide
CID 46704001
(3R)-N-methoxy-N-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 11407320
N-[1-(dimethylamino)propan-2-yl]-4-methylbenzenesulfinamide;ethane
CID 142604034
3-hydroxy-N-methoxy-N,2-dimethylpentanamide
CID 85166766
ethyl (3S)-2,2-difluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]pentanoate
CID 11088911
(S)-N-[(1R,2S)-1-dimethoxyphosphoryl-2-hydroxypropyl]-4-methylbenzenesulfinamide
CID 11067199
4-methyl-N-[1-(methylamino)propan-2-yl]benzenesulfinamide
CID 142604028
methyl 2-[(R)-(4-methylphenyl)sulfinyl]acetate
CID 10751029
ethyl (2R)-2-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate
CID 100970431
2-methoxy-N-(4-methylphenyl)sulfinylacetamide
CID 86036730
ethyl 2-[(4-methylphenyl)sulfinylamino]-2-(2,4,5-trimethylcyclopenta-1,4-dien-1-yl)acetate
CID 122232481

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-methoxy-N,2-dimethyl-3-[(4-methylphenyl)sulfinylamino]pentanamide?
The IUPAC name of (2R,3S)-N-methoxy-N,2-dimethyl-3-[(4-methylphenyl)sulfinylamino]pentanamide (CID 102085256) is (2R,3S)-N-methoxy-N,2-dimethyl-3-[(4-methylphenyl)sulfinylamino]pentanamide.
What is the SMILES notation for (2R,3S)-N-methoxy-N,2-dimethyl-3-[(4-methylphenyl)sulfinylamino]pentanamide?
The canonical SMILES for (2R,3S)-N-methoxy-N,2-dimethyl-3-[(4-methylphenyl)sulfinylamino]pentanamide is CC[C@H](NS(=O)c1ccc(C)cc1)[C@@H](C)C(=O)N(C)OC.
What is the InChIKey of (2R,3S)-N-methoxy-N,2-dimethyl-3-[(4-methylphenyl)sulfinylamino]pentanamide?
The InChIKey is JPEXIQZQURFFHS-IOVQPCCLSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-6-14(12(3)15(18)17(4)20-5)16-21(19)13-9-7-11(2)8-10-13/h7-10,12,14,16H,6H2,1-5H3/t12-,14+,21?/m1/s1.
What are the key properties of (2R,3S)-N-methoxy-N,2-dimethyl-3-[(4-methylphenyl)sulfinylamino]pentanamide?
(2R,3S)-N-methoxy-N,2-dimethyl-3-[(4-methylphenyl)sulfinylamino]pentanamide has a molecular weight of 312.44 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-methoxy-N,2-dimethyl-3-[(4-methylphenyl)sulfinylamino]pentanamide is sourced from PubChem (CID 102085256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).