(2S)-2-[(4,4,4-trifluoro-2-methylbutanoyl)amino]pent-4-enoic acid

C10H14F3NO3 — CID 87462017

IUPAC(2S)-2-[(4,4,4-trifluoro-2-methylbutanoyl)amino]pent-4-enoic acid
SMILESC=CC[C@H](NC(=O)C(C)CC(F)(F)F)C(=O)O
InChIInChI=1S/C10H14F3NO3/c1-3-4-7(9(16)17)14-8(15)6(2)5-10(11,12)13/h3,6-7H,1,4-5H2,2H3,(H,14,15)(H,16,17)/t6?,7-/m0/s1
InChIKeyZIGWIRQGAMETNO-MLWJPKLSSA-N
MW253.22 g/mol
LogP1.72
Rot. Bonds6

About (2S)-2-[(4,4,4-trifluoro-2-methylbutanoyl)amino]pent-4-enoic acid

(2S)-2-[(4,4,4-trifluoro-2-methylbutanoyl)amino]pent-4-enoic acid (PubChem CID 87462017) has the molecular formula C10H14F3NO3 and a molecular weight of 253.22 g/mol. Its IUPAC name is (2S)-2-[(4,4,4-trifluoro-2-methylbutanoyl)amino]pent-4-enoic acid.

Molecular Properties

Compound Name(2S)-2-[(4,4,4-trifluoro-2-methylbutanoyl)amino]pent-4-enoic acid
PubChem CID87462017
Molecular FormulaC10H14F3NO3
Molecular Weight253.22 g/mol
Exact Mass253.09
IUPAC Name(2S)-2-[(4,4,4-trifluoro-2-methylbutanoyl)amino]pent-4-enoic acid
SMILESC=CC[C@H](NC(=O)C(C)CC(F)(F)F)C(=O)O
InChIInChI=1S/C10H14F3NO3/c1-3-4-7(9(16)17)14-8(15)6(2)5-10(11,12)13/h3,6-7H,1,4-5H2,2H3,(H,14,15)(H,16,17)/t6?,7-/m0/s1
InChIKeyZIGWIRQGAMETNO-MLWJPKLSSA-N
XLogP1.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4,4,4-trifluoro-2-methylbutanoyl)amino]pent-4-enoic acid?
The IUPAC name of (2S)-2-[(4,4,4-trifluoro-2-methylbutanoyl)amino]pent-4-enoic acid (CID 87462017) is (2S)-2-[(4,4,4-trifluoro-2-methylbutanoyl)amino]pent-4-enoic acid.
What is the SMILES notation for (2S)-2-[(4,4,4-trifluoro-2-methylbutanoyl)amino]pent-4-enoic acid?
The canonical SMILES for (2S)-2-[(4,4,4-trifluoro-2-methylbutanoyl)amino]pent-4-enoic acid is C=CC[C@H](NC(=O)C(C)CC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[(4,4,4-trifluoro-2-methylbutanoyl)amino]pent-4-enoic acid?
The InChIKey is ZIGWIRQGAMETNO-MLWJPKLSSA-N. The full InChI is InChI=1S/C10H14F3NO3/c1-3-4-7(9(16)17)14-8(15)6(2)5-10(11,12)13/h3,6-7H,1,4-5H2,2H3,(H,14,15)(H,16,17)/t6?,7-/m0/s1.
What are the key properties of (2S)-2-[(4,4,4-trifluoro-2-methylbutanoyl)amino]pent-4-enoic acid?
(2S)-2-[(4,4,4-trifluoro-2-methylbutanoyl)amino]pent-4-enoic acid has a molecular weight of 253.22 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4,4,4-trifluoro-2-methylbutanoyl)amino]pent-4-enoic acid is sourced from PubChem (CID 87462017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).