methyl (2S)-2-benzamido-3-(trifluoromethylsulfonyl)propanoate

C12H12F3NO5S — CID 101227983

IUPACmethyl (2S)-2-benzamido-3-(trifluoromethylsulfonyl)propanoate
SMILESCOC(=O)[C@@H](CS(=O)(=O)C(F)(F)F)NC(=O)c1ccccc1
InChIInChI=1S/C12H12F3NO5S/c1-21-11(18)9(7-22(19,20)12(13,14)15)16-10(17)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,16,17)/t9-/m1/s1
InChIKeyVUINLMISCAAXKY-SECBINFHSA-N
MW339.29 g/mol
LogP0.89
Rot. Bonds5

About methyl (2S)-2-benzamido-3-(trifluoromethylsulfonyl)propanoate

methyl (2S)-2-benzamido-3-(trifluoromethylsulfonyl)propanoate (PubChem CID 101227983) has the molecular formula C12H12F3NO5S and a molecular weight of 339.29 g/mol. Its IUPAC name is methyl (2S)-2-benzamido-3-(trifluoromethylsulfonyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-benzamido-3-(trifluoromethylsulfonyl)propanoate
PubChem CID101227983
Molecular FormulaC12H12F3NO5S
Molecular Weight339.29 g/mol
Exact Mass339.04
IUPAC Namemethyl (2S)-2-benzamido-3-(trifluoromethylsulfonyl)propanoate
SMILESCOC(=O)[C@@H](CS(=O)(=O)C(F)(F)F)NC(=O)c1ccccc1
InChIInChI=1S/C12H12F3NO5S/c1-21-11(18)9(7-22(19,20)12(13,14)15)16-10(17)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,16,17)/t9-/m1/s1
InChIKeyVUINLMISCAAXKY-SECBINFHSA-N
XLogP0.89
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-benzamido-4-methoxy-4-oxobutanoic acid
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methyl (2R)-2-(3-phenylpropanoylamino)-3-(trifluoromethylsulfonyl)propanoate
CID 101227987
[(2R)-2-benzamido-3-methoxy-3-oxopropyl] benzoate
CID 86334795
methyl 2-benzamido-4-methylpent-4-enoate
CID 14493675
methyl (2S)-2-benzamido-3-phenylmethoxypropanoate
CID 10870709
methyl 2-benzamido-2-methylsulfonylacetate
CID 121218020
methyl 3-benzamido-4,4,4-trifluoro-2-hydroxybutanoate
CID 12042653
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
methyl (2S)-3-[(2-amino-2-oxoethyl)disulfanyl]-2-benzamidopropanoate
CID 132564669
methyl (2S)-2-benzamido-3-(2,6-dibromophenyl)propanoate
CID 162524147
methyl (2S,4S)-2,4,5-tribenzamidopentanoate
CID 14566783
methyl (2R)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoate
CID 9404525

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-benzamido-3-(trifluoromethylsulfonyl)propanoate?
The IUPAC name of methyl (2S)-2-benzamido-3-(trifluoromethylsulfonyl)propanoate (CID 101227983) is methyl (2S)-2-benzamido-3-(trifluoromethylsulfonyl)propanoate.
What is the SMILES notation for methyl (2S)-2-benzamido-3-(trifluoromethylsulfonyl)propanoate?
The canonical SMILES for methyl (2S)-2-benzamido-3-(trifluoromethylsulfonyl)propanoate is COC(=O)[C@@H](CS(=O)(=O)C(F)(F)F)NC(=O)c1ccccc1.
What is the InChIKey of methyl (2S)-2-benzamido-3-(trifluoromethylsulfonyl)propanoate?
The InChIKey is VUINLMISCAAXKY-SECBINFHSA-N. The full InChI is InChI=1S/C12H12F3NO5S/c1-21-11(18)9(7-22(19,20)12(13,14)15)16-10(17)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,16,17)/t9-/m1/s1.
What are the key properties of methyl (2S)-2-benzamido-3-(trifluoromethylsulfonyl)propanoate?
methyl (2S)-2-benzamido-3-(trifluoromethylsulfonyl)propanoate has a molecular weight of 339.29 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-benzamido-3-(trifluoromethylsulfonyl)propanoate is sourced from PubChem (CID 101227983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).