3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid

C15H17ClFNO3 — CID 60830234

IUPAC3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)/C=C/c1c(F)cccc1Cl
InChIInChI=1S/C15H17ClFNO3/c1-10(2)18(9-8-15(20)21)14(19)7-6-11-12(16)4-3-5-13(11)17/h3-7,10H,8-9H2,1-2H3,(H,20,21)/b7-6+
InChIKeyYOLQZJLZLCBBDC-VOTSOKGWSA-N
MW313.76 g/mol
LogP3.20
Rot. Bonds6

About 3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid

3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid (PubChem CID 60830234) has the molecular formula C15H17ClFNO3 and a molecular weight of 313.76 g/mol. Its IUPAC name is 3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
PubChem CID60830234
Molecular FormulaC15H17ClFNO3
Molecular Weight313.76 g/mol
Exact Mass313.09
IUPAC Name3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)/C=C/c1c(F)cccc1Cl
InChIInChI=1S/C15H17ClFNO3/c1-10(2)18(9-8-15(20)21)14(19)7-6-11-12(16)4-3-5-13(11)17/h3-7,10H,8-9H2,1-2H3,(H,20,21)/b7-6+
InChIKeyYOLQZJLZLCBBDC-VOTSOKGWSA-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-(2-chloro-6-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid (CID 60830234) is 3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)/C=C/c1c(F)cccc1Cl.
What is the InChIKey of 3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid?
The InChIKey is YOLQZJLZLCBBDC-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H17ClFNO3/c1-10(2)18(9-8-15(20)21)14(19)7-6-11-12(16)4-3-5-13(11)17/h3-7,10H,8-9H2,1-2H3,(H,20,21)/b7-6+.
What are the key properties of 3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid?
3-[[(E)-3-(2-chloro-6-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-(2-chloro-6-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60830234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).