methyl (2S,3S)-3-methyl-5-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate

C9H14F3NO3S — CID 102385970

IUPACmethyl (2S,3S)-3-methyl-5-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCOC(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)CCS
InChIInChI=1S/C9H14F3NO3S/c1-5(3-4-17)6(7(14)16-2)13-8(15)9(10,11)12/h5-6,17H,3-4H2,1-2H3,(H,13,15)/t5-,6-/m0/s1
InChIKeyMFCFRGOWGWRLNV-WDSKDSINSA-N
MW273.28 g/mol
LogP1.16
Rot. Bonds5

About methyl (2S,3S)-3-methyl-5-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate

methyl (2S,3S)-3-methyl-5-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate (PubChem CID 102385970) has the molecular formula C9H14F3NO3S and a molecular weight of 273.28 g/mol. Its IUPAC name is methyl (2S,3S)-3-methyl-5-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-methyl-5-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
PubChem CID102385970
Molecular FormulaC9H14F3NO3S
Molecular Weight273.28 g/mol
Exact Mass273.06
IUPAC Namemethyl (2S,3S)-3-methyl-5-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCOC(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)CCS
InChIInChI=1S/C9H14F3NO3S/c1-5(3-4-17)6(7(14)16-2)13-8(15)9(10,11)12/h5-6,17H,3-4H2,1-2H3,(H,13,15)/t5-,6-/m0/s1
InChIKeyMFCFRGOWGWRLNV-WDSKDSINSA-N
XLogP1.16
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Methyl N-(trifluoroacetyl)-L-leucinate
CID 14389998
Isoleucine, N-(heptafluorobutyryl) propyl ester
CID 6421031
l-Isoleucine, n-pentafluoropropionyl-, ethyl ester
CID 12647419
l-Isoleucine, n-pentafluoropropionyl-, propyl ester
CID 13783250
l-Isoleucine, n-heptafluorobutyryl-, ethyl ester
CID 86238585
l-Isoleucine, n-pentafluoropropionyl-, isobutyl ester
CID 86238619
l-Methionine, n-heptafluorobutyryl-, isohexyl ester
CID 91691542
L-Isoleucine, N-trifluoroacetyl-, 2,2,3,3,3-pentafluoropropyl ester
CID 91695196
L-Isoleucine, N-(trifluoroacetyl)-, butyl ester
CID 91727813
l-Isoleucine, n-pentafluoropropionyl-, pentyl ester
CID 91736792
methyl (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 138971641
methyl (2-bromo-2,2-difluoroacetyl)-L-isoleucinate
CID 163297712

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-methyl-5-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The IUPAC name of methyl (2S,3S)-3-methyl-5-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate (CID 102385970) is methyl (2S,3S)-3-methyl-5-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate.
What is the SMILES notation for methyl (2S,3S)-3-methyl-5-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The canonical SMILES for methyl (2S,3S)-3-methyl-5-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate is COC(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)CCS.
What is the InChIKey of methyl (2S,3S)-3-methyl-5-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The InChIKey is MFCFRGOWGWRLNV-WDSKDSINSA-N. The full InChI is InChI=1S/C9H14F3NO3S/c1-5(3-4-17)6(7(14)16-2)13-8(15)9(10,11)12/h5-6,17H,3-4H2,1-2H3,(H,13,15)/t5-,6-/m0/s1.
What are the key properties of methyl (2S,3S)-3-methyl-5-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
methyl (2S,3S)-3-methyl-5-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate has a molecular weight of 273.28 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-methyl-5-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate is sourced from PubChem (CID 102385970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).