ethyl (3S)-2,2-difluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]pentanoate

C15H21F2NO3S — CID 11088911

IUPACethyl (3S)-2,2-difluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]pentanoate
SMILESCCOC(=O)C(F)(F)[C@@H](N[S@@](=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C15H21F2NO3S/c1-5-21-14(19)15(16,17)13(10(2)3)18-22(20)12-8-6-11(4)7-9-12/h6-10,13,18H,5H2,1-4H3/t13-,22-/m0/s1
InChIKeyOXIZFHKDYGFRRQ-XMHCIUCPSA-N
MW333.40 g/mol
LogP2.83
Rot. Bonds7

About ethyl (3S)-2,2-difluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]pentanoate

ethyl (3S)-2,2-difluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]pentanoate (PubChem CID 11088911) has the molecular formula C15H21F2NO3S and a molecular weight of 333.40 g/mol. Its IUPAC name is ethyl (3S)-2,2-difluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]pentanoate.

Molecular Properties

Compound Nameethyl (3S)-2,2-difluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]pentanoate
PubChem CID11088911
Molecular FormulaC15H21F2NO3S
Molecular Weight333.40 g/mol
Exact Mass333.12
IUPAC Nameethyl (3S)-2,2-difluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]pentanoate
SMILESCCOC(=O)C(F)(F)[C@@H](N[S@@](=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C15H21F2NO3S/c1-5-21-14(19)15(16,17)13(10(2)3)18-22(20)12-8-6-11(4)7-9-12/h6-10,13,18H,5H2,1-4H3/t13-,22-/m0/s1
InChIKeyOXIZFHKDYGFRRQ-XMHCIUCPSA-N
XLogP2.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (3S)-2,2-difluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]pentanoate with MolForge

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Related Compounds

benzyl (2S,3S)-2-fluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-2-(trifluoromethyl)pentanoate
CID 11385270
ethyl (2R)-2-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate
CID 100970431
ethyl 2-[(4-methylphenyl)sulfinylamino]-2-(2,4,5-trimethylcyclopenta-1,4-dien-1-yl)acetate
CID 122232481
(S)-N-[(3R,4E)-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-yl]-4-methylbenzenesulfinamide
CID 51353829
ethyl 3-methyl-2-[(S)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-2-enoate
CID 100961679
ethyl 2,2-difluoro-4-methyl-3-(prop-2-enylamino)pentanoate
CID 135037835
4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]benzenesulfinamide
CID 102397854
4-methyl-N-[(1S)-4,4,4-trifluoro-1-isocyano-2-(2,2,2-trifluoroethyl)butyl]benzenesulfinamide
CID 87453192
ethyl 3-amino-2,2-difluoro-4-methylpentanoate
CID 165438541
(2R,3S)-N-methoxy-N,2-dimethyl-3-[(4-methylphenyl)sulfinylamino]pentanamide
CID 102085256
ethyl 2,2-difluoro-3-(4-methylphenyl)-3-methylsulfanylcarbothioyloxypropanoate
CID 102243012
methyl (2S)-2-benzyl-3,3,3-trifluoro-2-[[(S)-(4-methylphenyl)sulfinyl]amino]propanoate
CID 10916012

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-2,2-difluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]pentanoate?
The IUPAC name of ethyl (3S)-2,2-difluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]pentanoate (CID 11088911) is ethyl (3S)-2,2-difluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]pentanoate.
What is the SMILES notation for ethyl (3S)-2,2-difluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]pentanoate?
The canonical SMILES for ethyl (3S)-2,2-difluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]pentanoate is CCOC(=O)C(F)(F)[C@@H](N[S@@](=O)c1ccc(C)cc1)C(C)C.
What is the InChIKey of ethyl (3S)-2,2-difluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]pentanoate?
The InChIKey is OXIZFHKDYGFRRQ-XMHCIUCPSA-N. The full InChI is InChI=1S/C15H21F2NO3S/c1-5-21-14(19)15(16,17)13(10(2)3)18-22(20)12-8-6-11(4)7-9-12/h6-10,13,18H,5H2,1-4H3/t13-,22-/m0/s1.
What are the key properties of ethyl (3S)-2,2-difluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]pentanoate?
ethyl (3S)-2,2-difluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]pentanoate has a molecular weight of 333.40 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-2,2-difluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]pentanoate is sourced from PubChem (CID 11088911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).