3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid

C15H17ClFNO3 — CID 60832421

IUPAC3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H17ClFNO3/c1-10(2)18(8-7-15(20)21)14(19)6-4-11-3-5-13(17)12(16)9-11/h3-6,9-10H,7-8H2,1-2H3,(H,20,21)/b6-4+
InChIKeyFJSUPDUMZOYPGR-GQCTYLIASA-N
MW313.76 g/mol
LogP3.20
Rot. Bonds6

About 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid

3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid (PubChem CID 60832421) has the molecular formula C15H17ClFNO3 and a molecular weight of 313.76 g/mol. Its IUPAC name is 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
PubChem CID60832421
Molecular FormulaC15H17ClFNO3
Molecular Weight313.76 g/mol
Exact Mass313.09
IUPAC Name3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H17ClFNO3/c1-10(2)18(8-7-15(20)21)14(19)6-4-11-3-5-13(17)12(16)9-11/h3-6,9-10H,7-8H2,1-2H3,(H,20,21)/b6-4+
InChIKeyFJSUPDUMZOYPGR-GQCTYLIASA-N
XLogP3.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 53.20
H-Bond Donors ≤ 51
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 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid (CID 60832421) is 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)/C=C/c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid?
The InChIKey is FJSUPDUMZOYPGR-GQCTYLIASA-N. The full InChI is InChI=1S/C15H17ClFNO3/c1-10(2)18(8-7-15(20)21)14(19)6-4-11-3-5-13(17)12(16)9-11/h3-6,9-10H,7-8H2,1-2H3,(H,20,21)/b6-4+.
What are the key properties of 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid?
3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid has a molecular weight of 313.76 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60832421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).