2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoic acid

C15H17ClFNO3 — CID 43092253

IUPAC2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)/C=C/c1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C15H17ClFNO3/c1-3-9(2)14(15(20)21)18-13(19)7-5-10-4-6-12(17)11(16)8-10/h4-9,14H,3H2,1-2H3,(H,18,19)(H,20,21)/b7-5+
InChIKeyUJMAYQOEQHTABE-FNORWQNLSA-N
MW313.76 g/mol
LogP3.11
Rot. Bonds6

About 2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoic acid

2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoic acid (PubChem CID 43092253) has the molecular formula C15H17ClFNO3 and a molecular weight of 313.76 g/mol. Its IUPAC name is 2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoic acid
PubChem CID43092253
Molecular FormulaC15H17ClFNO3
Molecular Weight313.76 g/mol
Exact Mass313.09
IUPAC Name2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)/C=C/c1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C15H17ClFNO3/c1-3-9(2)14(15(20)21)18-13(19)7-5-10-4-6-12(17)11(16)8-10/h4-9,14H,3H2,1-2H3,(H,18,19)(H,20,21)/b7-5+
InChIKeyUJMAYQOEQHTABE-FNORWQNLSA-N
XLogP3.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 53.11
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 2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoic acid (CID 43092253) is 2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)/C=C/c1ccc(F)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoic acid?
The InChIKey is UJMAYQOEQHTABE-FNORWQNLSA-N. The full InChI is InChI=1S/C15H17ClFNO3/c1-3-9(2)14(15(20)21)18-13(19)7-5-10-4-6-12(17)11(16)8-10/h4-9,14H,3H2,1-2H3,(H,18,19)(H,20,21)/b7-5+.
What are the key properties of 2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoic acid?
2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoic acid has a molecular weight of 313.76 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 43092253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).