(2S)-3-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid

C10H16F3NO4 — CID 61136903

IUPAC(2S)-3-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
SMILESCC(C)[C@H](NC(=O)CCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H16F3NO4/c1-6(2)8(9(16)17)14-7(15)3-4-18-5-10(11,12)13/h6,8H,3-5H2,1-2H3,(H,14,15)(H,16,17)/t8-/m0/s1
InChIKeySJHKDXGJIGDQGJ-QMMMGPOBSA-N
MW271.24 g/mol
LogP1.18
Rot. Bonds7

About (2S)-3-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid

(2S)-3-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid (PubChem CID 61136903) has the molecular formula C10H16F3NO4 and a molecular weight of 271.24 g/mol. Its IUPAC name is (2S)-3-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
PubChem CID61136903
Molecular FormulaC10H16F3NO4
Molecular Weight271.24 g/mol
Exact Mass271.10
IUPAC Name(2S)-3-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
SMILESCC(C)[C@H](NC(=O)CCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H16F3NO4/c1-6(2)8(9(16)17)14-7(15)3-4-18-5-10(11,12)13/h6,8H,3-5H2,1-2H3,(H,14,15)(H,16,17)/t8-/m0/s1
InChIKeySJHKDXGJIGDQGJ-QMMMGPOBSA-N
XLogP1.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid (CID 61136903) is (2S)-3-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid is CC(C)[C@H](NC(=O)CCOCC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid?
The InChIKey is SJHKDXGJIGDQGJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16F3NO4/c1-6(2)8(9(16)17)14-7(15)3-4-18-5-10(11,12)13/h6,8H,3-5H2,1-2H3,(H,14,15)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid?
(2S)-3-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid has a molecular weight of 271.24 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid is sourced from PubChem (CID 61136903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).