(2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid

C8H12F3NO3 — CID 61137932

IUPAC(2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO3/c1-3-4(2)5(6(13)14)12-7(15)8(9,10)11/h4-5H,3H2,1-2H3,(H,12,15)(H,13,14)/t4-,5-/m0/s1
InChIKeyXPCLFBDSELYLIK-WHFBIAKZSA-N
MW227.18 g/mol
LogP1.16
Rot. Bonds4

About (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid

(2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid (PubChem CID 61137932) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
PubChem CID61137932
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name(2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO3/c1-3-4(2)5(6(13)14)12-7(15)8(9,10)11/h4-5H,3H2,1-2H3,(H,12,15)(H,13,14)/t4-,5-/m0/s1
InChIKeyXPCLFBDSELYLIK-WHFBIAKZSA-N
XLogP1.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

CID 70912
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CID 1241420
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CID 1995
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CID 7036275
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CID 7408079
CID 7408079
CID 259613
CID 259613
CID 7019083
CID 7019083
CID 88079
CID 88079
CID 13879965
CID 13879965
CID 435718
CID 435718
CID 7010568
CID 7010568
CID 7010532
CID 7010532

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid (CID 61137932) is (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
The InChIKey is XPCLFBDSELYLIK-WHFBIAKZSA-N. The full InChI is InChI=1S/C8H12F3NO3/c1-3-4(2)5(6(13)14)12-7(15)8(9,10)11/h4-5H,3H2,1-2H3,(H,12,15)(H,13,14)/t4-,5-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
(2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid has a molecular weight of 227.18 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid is sourced from PubChem (CID 61137932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).