(2R)-2-[3-(3-fluorophenyl)prop-2-enoylamino]-4-methylpentanoic acid

C15H18FNO3 — CID 78975626

IUPAC(2R)-2-[3-(3-fluorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)C=Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C15H18FNO3/c1-10(2)8-13(15(19)20)17-14(18)7-6-11-4-3-5-12(16)9-11/h3-7,9-10,13H,8H2,1-2H3,(H,17,18)(H,19,20)/t13-/m1/s1
InChIKeyPKJNYHQBOWEBAU-CYBMUJFWSA-N
MW279.31 g/mol
LogP2.45
Rot. Bonds6

About (2R)-2-[3-(3-fluorophenyl)prop-2-enoylamino]-4-methylpentanoic acid

(2R)-2-[3-(3-fluorophenyl)prop-2-enoylamino]-4-methylpentanoic acid (PubChem CID 78975626) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is (2R)-2-[3-(3-fluorophenyl)prop-2-enoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(3-fluorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
PubChem CID78975626
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name(2R)-2-[3-(3-fluorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)C=Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C15H18FNO3/c1-10(2)8-13(15(19)20)17-14(18)7-6-11-4-3-5-12(16)9-11/h3-7,9-10,13H,8H2,1-2H3,(H,17,18)(H,19,20)/t13-/m1/s1
InChIKeyPKJNYHQBOWEBAU-CYBMUJFWSA-N
XLogP2.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.45
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

2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]butanoic acid
CID 43387222
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630929
(2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975676
2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 43091753
(2R)-2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975801
(2S,3R)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
CID 93302646
(E)-3-(3-fluorophenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 9330259
2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 43170142
methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 43407052
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-N,4-dimethylpentanamide
CID 115342997
methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate
CID 6449731
(2S)-2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanedioic acid
CID 112733045

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(3-fluorophenyl)prop-2-enoylamino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[3-(3-fluorophenyl)prop-2-enoylamino]-4-methylpentanoic acid (CID 78975626) is (2R)-2-[3-(3-fluorophenyl)prop-2-enoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[3-(3-fluorophenyl)prop-2-enoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[3-(3-fluorophenyl)prop-2-enoylamino]-4-methylpentanoic acid is CC(C)C[C@@H](NC(=O)C=Cc1cccc(F)c1)C(=O)O.
What is the InChIKey of (2R)-2-[3-(3-fluorophenyl)prop-2-enoylamino]-4-methylpentanoic acid?
The InChIKey is PKJNYHQBOWEBAU-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-10(2)8-13(15(19)20)17-14(18)7-6-11-4-3-5-12(16)9-11/h3-7,9-10,13H,8H2,1-2H3,(H,17,18)(H,19,20)/t13-/m1/s1.
What are the key properties of (2R)-2-[3-(3-fluorophenyl)prop-2-enoylamino]-4-methylpentanoic acid?
(2R)-2-[3-(3-fluorophenyl)prop-2-enoylamino]-4-methylpentanoic acid has a molecular weight of 279.31 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(3-fluorophenyl)prop-2-enoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 78975626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).