2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid

C14H15ClFNO3 — CID 43354105

IUPAC2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)/C=C/c1c(F)cccc1Cl)C(=O)O
InChIInChI=1S/C14H15ClFNO3/c1-8(2)13(14(19)20)17-12(18)7-6-9-10(15)4-3-5-11(9)16/h3-8,13H,1-2H3,(H,17,18)(H,19,20)/b7-6+
InChIKeyZUGRLLZIVLDXKH-VOTSOKGWSA-N
MW299.73 g/mol
LogP2.72
Rot. Bonds5

About 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid

2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid (PubChem CID 43354105) has the molecular formula C14H15ClFNO3 and a molecular weight of 299.73 g/mol. Its IUPAC name is 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
PubChem CID43354105
Molecular FormulaC14H15ClFNO3
Molecular Weight299.73 g/mol
Exact Mass299.07
IUPAC Name2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)/C=C/c1c(F)cccc1Cl)C(=O)O
InChIInChI=1S/C14H15ClFNO3/c1-8(2)13(14(19)20)17-12(18)7-6-9-10(15)4-3-5-11(9)16/h3-8,13H,1-2H3,(H,17,18)(H,19,20)/b7-6+
InChIKeyZUGRLLZIVLDXKH-VOTSOKGWSA-N
XLogP2.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.73
LogP ≤ 52.72
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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Related Compounds

3-(2-chloro-6-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79023614
3-(2-chloro-6-fluorophenyl)-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 2932986
(E)-3-(2-chloro-6-fluorophenyl)-N-[(2R)-2-hydroxypropyl]prop-2-enamide
CID 83059477
(E)-3-(2-chloro-6-fluorophenyl)-N-(2-hydroxypropyl)prop-2-enamide
CID 43418406
(E)-3-(2-chloro-6-fluorophenyl)-N-(3-methylbutyl)prop-2-enamide
CID 6166283
(E)-3-(2-chloro-6-fluorophenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide
CID 7028624
(2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 79011048
3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 6078411
(2R)-3-methyl-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79011095
(E)-3-(2-chloro-6-fluorophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]prop-2-enamide
CID 103856027
(E)-3-(2-chloro-6-fluorophenyl)-N'-methyl-N'-phenylprop-2-enehydrazide
CID 9480207
(2S)-4-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
CID 107834916

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid (CID 43354105) is 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)/C=C/c1c(F)cccc1Cl)C(=O)O.
What is the InChIKey of 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid?
The InChIKey is ZUGRLLZIVLDXKH-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H15ClFNO3/c1-8(2)13(14(19)20)17-12(18)7-6-9-10(15)4-3-5-11(9)16/h3-8,13H,1-2H3,(H,17,18)(H,19,20)/b7-6+.
What are the key properties of 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid?
2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid has a molecular weight of 299.73 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 43354105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).