(2S)-2-(3-fluoroprop-2-enoylamino)-4-methylpentanoic acid

C9H14FNO3 — CID 54288462

IUPAC(2S)-2-(3-fluoroprop-2-enoylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C=CF)C(=O)O
InChIInChI=1S/C9H14FNO3/c1-6(2)5-7(9(13)14)11-8(12)3-4-10/h3-4,6-7H,5H2,1-2H3,(H,11,12)(H,13,14)/t7-/m0/s1
InChIKeyRVVJKYXCGAWMTJ-ZETCQYMHSA-N
MW203.21 g/mol
LogP1.09
Rot. Bonds5

About (2S)-2-(3-fluoroprop-2-enoylamino)-4-methylpentanoic acid

(2S)-2-(3-fluoroprop-2-enoylamino)-4-methylpentanoic acid (PubChem CID 54288462) has the molecular formula C9H14FNO3 and a molecular weight of 203.21 g/mol. Its IUPAC name is (2S)-2-(3-fluoroprop-2-enoylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-fluoroprop-2-enoylamino)-4-methylpentanoic acid
PubChem CID54288462
Molecular FormulaC9H14FNO3
Molecular Weight203.21 g/mol
Exact Mass203.10
IUPAC Name(2S)-2-(3-fluoroprop-2-enoylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C=CF)C(=O)O
InChIInChI=1S/C9H14FNO3/c1-6(2)5-7(9(13)14)11-8(12)3-4-10/h3-4,6-7H,5H2,1-2H3,(H,11,12)(H,13,14)/t7-/m0/s1
InChIKeyRVVJKYXCGAWMTJ-ZETCQYMHSA-N
XLogP1.09
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.21
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-fluoroprop-2-enoylamino)-4-methylpentanoic acid?
The IUPAC name of (2S)-2-(3-fluoroprop-2-enoylamino)-4-methylpentanoic acid (CID 54288462) is (2S)-2-(3-fluoroprop-2-enoylamino)-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(3-fluoroprop-2-enoylamino)-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-(3-fluoroprop-2-enoylamino)-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)C=CF)C(=O)O.
What is the InChIKey of (2S)-2-(3-fluoroprop-2-enoylamino)-4-methylpentanoic acid?
The InChIKey is RVVJKYXCGAWMTJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14FNO3/c1-6(2)5-7(9(13)14)11-8(12)3-4-10/h3-4,6-7H,5H2,1-2H3,(H,11,12)(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-(3-fluoroprop-2-enoylamino)-4-methylpentanoic acid?
(2S)-2-(3-fluoroprop-2-enoylamino)-4-methylpentanoic acid has a molecular weight of 203.21 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-fluoroprop-2-enoylamino)-4-methylpentanoic acid is sourced from PubChem (CID 54288462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).