2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid

C16H21NO4 — CID 43091753

IUPAC2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCOc1cccc(/C=C/C(=O)NC(CC(C)C)C(=O)O)c1
InChIInChI=1S/C16H21NO4/c1-11(2)9-14(16(19)20)17-15(18)8-7-12-5-4-6-13(10-12)21-3/h4-8,10-11,14H,9H2,1-3H3,(H,17,18)(H,19,20)/b8-7+
InChIKeyXBQGBABJAXBYMB-BQYQJAHWSA-N
MW291.35 g/mol
LogP2.32
Rot. Bonds7

About 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid

2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid (PubChem CID 43091753) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
PubChem CID43091753
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCOc1cccc(/C=C/C(=O)NC(CC(C)C)C(=O)O)c1
InChIInChI=1S/C16H21NO4/c1-11(2)9-14(16(19)20)17-15(18)8-7-12-5-4-6-13(10-12)21-3/h4-8,10-11,14H,9H2,1-3H3,(H,17,18)(H,19,20)/b8-7+
InChIKeyXBQGBABJAXBYMB-BQYQJAHWSA-N
XLogP2.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[3-(3-fluorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975626
(2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975676
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(3-methoxyphenyl)prop-2-enamide
CID 79252669
(E)-3-(3-methoxyphenyl)-N-[(1R)-1-(4-phenylphenyl)ethyl]prop-2-enamide
CID 7948884
methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate
CID 6449731
2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 43170142
(2S)-2-[3-(4-butoxy-3-methoxyphenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 175696183
(E)-N-(1-aminobutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide
CID 82354320
(E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide
CID 103867123
(E)-N-(4-hydroxy-1-methoxybutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide
CID 103850896
(2R)-2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975801
ethyl 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-methylphenyl)propanoate
CID 119037247

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid (CID 43091753) is 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid is COc1cccc(/C=C/C(=O)NC(CC(C)C)C(=O)O)c1.
What is the InChIKey of 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid?
The InChIKey is XBQGBABJAXBYMB-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11(2)9-14(16(19)20)17-15(18)8-7-12-5-4-6-13(10-12)21-3/h4-8,10-11,14H,9H2,1-3H3,(H,17,18)(H,19,20)/b8-7+.
What are the key properties of 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid?
2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 43091753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).