methyl (2S)-2-benzyl-3,3,3-trifluoro-2-[[(S)-(4-methylphenyl)sulfinyl]amino]propanoate

C18H18F3NO3S — CID 10916012

IUPACmethyl (2S)-2-benzyl-3,3,3-trifluoro-2-[[(S)-(4-methylphenyl)sulfinyl]amino]propanoate
SMILESCOC(=O)[C@](Cc1ccccc1)(N[S@@](=O)c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C18H18F3NO3S/c1-13-8-10-15(11-9-13)26(24)22-17(16(23)25-2,18(19,20)21)12-14-6-4-3-5-7-14/h3-11,22H,12H2,1-2H3/t17-,26-/m0/s1
InChIKeySKQWGKJMQXNBGX-QLXKLKPCSA-N
MW385.41 g/mol
LogP3.32
Rot. Bonds6

About methyl (2S)-2-benzyl-3,3,3-trifluoro-2-[[(S)-(4-methylphenyl)sulfinyl]amino]propanoate

methyl (2S)-2-benzyl-3,3,3-trifluoro-2-[[(S)-(4-methylphenyl)sulfinyl]amino]propanoate (PubChem CID 10916012) has the molecular formula C18H18F3NO3S and a molecular weight of 385.41 g/mol. Its IUPAC name is methyl (2S)-2-benzyl-3,3,3-trifluoro-2-[[(S)-(4-methylphenyl)sulfinyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-benzyl-3,3,3-trifluoro-2-[[(S)-(4-methylphenyl)sulfinyl]amino]propanoate
PubChem CID10916012
Molecular FormulaC18H18F3NO3S
Molecular Weight385.41 g/mol
Exact Mass385.10
IUPAC Namemethyl (2S)-2-benzyl-3,3,3-trifluoro-2-[[(S)-(4-methylphenyl)sulfinyl]amino]propanoate
SMILESCOC(=O)[C@](Cc1ccccc1)(N[S@@](=O)c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C18H18F3NO3S/c1-13-8-10-15(11-9-13)26(24)22-17(16(23)25-2,18(19,20)21)12-14-6-4-3-5-7-14/h3-11,22H,12H2,1-2H3/t17-,26-/m0/s1
InChIKeySKQWGKJMQXNBGX-QLXKLKPCSA-N
XLogP3.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-3,3,3-trifluoro-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 11080738
benzyl (2S,3S)-2-fluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-2-(trifluoromethyl)pentanoate
CID 11385270
methyl (2R)-2-amino-2-benzyl-3,3,3-trifluoropropanoate
CID 10922854
methyl (2R)-2-methoxy-2-methyl-3-phenylpropanoate
CID 57421207
dimethyl 2-amino-2-benzylpropanedioate
CID 134836854
methyl 2-amino-2-benzyl-3-phenylpropanoate
CID 10825855
methyl (2R)-2-hydroxy-2-methyl-3-phenylpropanoate
CID 101122198
3-O-tert-butyl 1-O-methyl (2S)-2-benzyl-2-fluoropropanedioate
CID 101455411
methyl (2S)-2-amino-2-benzyl-3,3-difluoropropanoate;hydrochloride
CID 66973368
3-O-tert-butyl 1-O-methyl (2R)-2-benzyl-2-fluoropropanedioate
CID 25265203
ethyl (2R)-2-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate
CID 100970431
(2S)-2-benzyl-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 57367743

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-benzyl-3,3,3-trifluoro-2-[[(S)-(4-methylphenyl)sulfinyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-benzyl-3,3,3-trifluoro-2-[[(S)-(4-methylphenyl)sulfinyl]amino]propanoate (CID 10916012) is methyl (2S)-2-benzyl-3,3,3-trifluoro-2-[[(S)-(4-methylphenyl)sulfinyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-benzyl-3,3,3-trifluoro-2-[[(S)-(4-methylphenyl)sulfinyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-benzyl-3,3,3-trifluoro-2-[[(S)-(4-methylphenyl)sulfinyl]amino]propanoate is COC(=O)[C@](Cc1ccccc1)(N[S@@](=O)c1ccc(C)cc1)C(F)(F)F.
What is the InChIKey of methyl (2S)-2-benzyl-3,3,3-trifluoro-2-[[(S)-(4-methylphenyl)sulfinyl]amino]propanoate?
The InChIKey is SKQWGKJMQXNBGX-QLXKLKPCSA-N. The full InChI is InChI=1S/C18H18F3NO3S/c1-13-8-10-15(11-9-13)26(24)22-17(16(23)25-2,18(19,20)21)12-14-6-4-3-5-7-14/h3-11,22H,12H2,1-2H3/t17-,26-/m0/s1.
What are the key properties of methyl (2S)-2-benzyl-3,3,3-trifluoro-2-[[(S)-(4-methylphenyl)sulfinyl]amino]propanoate?
methyl (2S)-2-benzyl-3,3,3-trifluoro-2-[[(S)-(4-methylphenyl)sulfinyl]amino]propanoate has a molecular weight of 385.41 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-benzyl-3,3,3-trifluoro-2-[[(S)-(4-methylphenyl)sulfinyl]amino]propanoate is sourced from PubChem (CID 10916012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).