methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-(2,2,2-trifluoroethyl)amino]propanoate

C11H19F3N2O3S — CID 61164154

IUPACmethyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)[C@@H](N)CCSC
InChIInChI=1S/C11H19F3N2O3S/c1-19-9(17)3-5-16(7-11(12,13)14)10(18)8(15)4-6-20-2/h8H,3-7,15H2,1-2H3/t8-/m0/s1
InChIKeyOVTUVJWSFIYDGH-QMMMGPOBSA-N
MW316.35 g/mol
LogP1.02
Rot. Bonds8

About methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-(2,2,2-trifluoroethyl)amino]propanoate

methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-(2,2,2-trifluoroethyl)amino]propanoate (PubChem CID 61164154) has the molecular formula C11H19F3N2O3S and a molecular weight of 316.35 g/mol. Its IUPAC name is methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-(2,2,2-trifluoroethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-(2,2,2-trifluoroethyl)amino]propanoate
PubChem CID61164154
Molecular FormulaC11H19F3N2O3S
Molecular Weight316.35 g/mol
Exact Mass316.11
IUPAC Namemethyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)[C@@H](N)CCSC
InChIInChI=1S/C11H19F3N2O3S/c1-19-9(17)3-5-16(7-11(12,13)14)10(18)8(15)4-6-20-2/h8H,3-7,15H2,1-2H3/t8-/m0/s1
InChIKeyOVTUVJWSFIYDGH-QMMMGPOBSA-N
XLogP1.02
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-(2,2,2-trifluoroethyl)amino]propanoate with MolForge

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Related Compounds

methyl 3-[[(2S)-2-amino-3-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]propanoate
CID 61172693
methyl 3-[2-chloropropanoyl(2,2,2-trifluoroethyl)amino]propanoate
CID 54875687
(2S)-2-amino-N-[2-(dimethylamino)-2-oxoethyl]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
CID 61163957
(2R)-2-amino-4-methylsulfanyl-N,N-dipropylbutanamide
CID 104906715
3-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid
CID 55049303
methyl 3-[butanoyl(2,2,2-trifluoroethyl)amino]propanoate
CID 60794156
methyl 3-[(4-amino-3-methoxybutanoyl)-(2,2,2-trifluoroethyl)amino]propanoate
CID 103155182
2-amino-4-methylsulfonyl-N-propyl-N-(2,2,2-trifluoroethyl)butanamide
CID 60944737
4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992609
methyl 3-[cyclopropanecarbonyl(2,2,2-trifluoroethyl)amino]propanoate
CID 60794433
(2R)-2-amino-N-methoxy-N-methyl-4-methylsulfanylbutanamide
CID 104908209
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-tert-butylamino]propanoic acid
CID 61161090

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-(2,2,2-trifluoroethyl)amino]propanoate?
The IUPAC name of methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-(2,2,2-trifluoroethyl)amino]propanoate (CID 61164154) is methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-(2,2,2-trifluoroethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-(2,2,2-trifluoroethyl)amino]propanoate?
The canonical SMILES for methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-(2,2,2-trifluoroethyl)amino]propanoate is COC(=O)CCN(CC(F)(F)F)C(=O)[C@@H](N)CCSC.
What is the InChIKey of methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-(2,2,2-trifluoroethyl)amino]propanoate?
The InChIKey is OVTUVJWSFIYDGH-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19F3N2O3S/c1-19-9(17)3-5-16(7-11(12,13)14)10(18)8(15)4-6-20-2/h8H,3-7,15H2,1-2H3/t8-/m0/s1.
What are the key properties of methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-(2,2,2-trifluoroethyl)amino]propanoate?
methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-(2,2,2-trifluoroethyl)amino]propanoate has a molecular weight of 316.35 g/mol, XLogP of 1.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-(2,2,2-trifluoroethyl)amino]propanoate is sourced from PubChem (CID 61164154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).