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

C15H17ClFNO3 — CID 104681799

IUPAC5-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)/C=C/c1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C15H17ClFNO3/c1-10(15(20)21)3-2-8-18-14(19)7-5-11-4-6-13(17)12(16)9-11/h4-7,9-10H,2-3,8H2,1H3,(H,18,19)(H,20,21)/b7-5+
InChIKeyNJXJWCXRHSGYDA-FNORWQNLSA-N
MW313.76 g/mol
LogP3.11
Rot. Bonds7

About 5-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid

5-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid (PubChem CID 104681799) has the molecular formula C15H17ClFNO3 and a molecular weight of 313.76 g/mol. Its IUPAC name is 5-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid
PubChem CID104681799
Molecular FormulaC15H17ClFNO3
Molecular Weight313.76 g/mol
Exact Mass313.09
IUPAC Name5-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)/C=C/c1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C15H17ClFNO3/c1-10(15(20)21)3-2-8-18-14(19)7-5-11-4-6-13(17)12(16)9-11/h4-7,9-10H,2-3,8H2,1H3,(H,18,19)(H,20,21)/b7-5+
InChIKeyNJXJWCXRHSGYDA-FNORWQNLSA-N
XLogP3.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975801
(E)-3-(3,4-dichlorophenyl)-N-(5-hydroxy-4-methylpentyl)prop-2-enamide
CID 103861421
2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid
CID 76944120
(2S)-2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-3-methylpentanoic acid
CID 61172411
(E)-N-benzyl-3-(3-chloro-4-fluorophenyl)prop-2-enamide
CID 8713279
(E)-3-(3-chloro-4-fluorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)prop-2-enamide
CID 103824986
(E)-3-(3-chloro-4-fluorophenyl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide
CID 9473306
5-[(4-chloro-2-fluorobenzoyl)amino]-2-methylpentanoic acid
CID 104682759
(E)-3-(3-chloro-4-fluorophenyl)-N'-methyl-N'-phenylprop-2-enehydrazide
CID 9480110
(E)-3-(3,4-dichlorophenyl)-N-(3-hydroxypropyl)prop-2-enamide
CID 43417822
(E)-3-(3-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 93041563
4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]-2-methylbutanoic acid
CID 80538396

Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid?
The IUPAC name of 5-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid (CID 104681799) is 5-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid?
The canonical SMILES for 5-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid is CC(CCCNC(=O)/C=C/c1ccc(F)c(Cl)c1)C(=O)O.
What is the InChIKey of 5-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid?
The InChIKey is NJXJWCXRHSGYDA-FNORWQNLSA-N. The full InChI is InChI=1S/C15H17ClFNO3/c1-10(15(20)21)3-2-8-18-14(19)7-5-11-4-6-13(17)12(16)9-11/h4-7,9-10H,2-3,8H2,1H3,(H,18,19)(H,20,21)/b7-5+.
What are the key properties of 5-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid?
5-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid has a molecular weight of 313.76 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid is sourced from PubChem (CID 104681799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).