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

C15H17ClFNO3 — CID 43238604

IUPAC2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)/C=C/c1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C15H17ClFNO3/c1-9(2)7-13(15(20)21)18-14(19)6-4-10-3-5-12(17)11(16)8-10/h3-6,8-9,13H,7H2,1-2H3,(H,18,19)(H,20,21)/b6-4+
InChIKeyNDZADKWAMAYZKB-GQCTYLIASA-N
MW313.76 g/mol
LogP3.11
Rot. Bonds6

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

2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid (PubChem CID 43238604) 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]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
PubChem CID43238604
Molecular FormulaC15H17ClFNO3
Molecular Weight313.76 g/mol
Exact Mass313.09
IUPAC Name2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)/C=C/c1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C15H17ClFNO3/c1-9(2)7-13(15(20)21)18-14(19)6-4-10-3-5-12(17)11(16)8-10/h3-6,8-9,13H,7H2,1-2H3,(H,18,19)(H,20,21)/b6-4+
InChIKeyNDZADKWAMAYZKB-GQCTYLIASA-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]-4-methylpentanoic acid?
The IUPAC name of 2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid (CID 43238604) is 2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid is CC(C)CC(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]-4-methylpentanoic acid?
The InChIKey is NDZADKWAMAYZKB-GQCTYLIASA-N. The full InChI is InChI=1S/C15H17ClFNO3/c1-9(2)7-13(15(20)21)18-14(19)6-4-10-3-5-12(17)11(16)8-10/h3-6,8-9,13H,7H2,1-2H3,(H,18,19)(H,20,21)/b6-4+.
What are the key properties of 2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid?
2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-4-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]-4-methylpentanoic acid is sourced from PubChem (CID 43238604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).