4-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid

C15H16N2O3 — CID 81063460

IUPAC4-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)/C=C/c1cccc(C#N)c1)CC(=O)O
InChIInChI=1S/C15H16N2O3/c1-11(7-15(19)20)10-17-14(18)6-5-12-3-2-4-13(8-12)9-16/h2-6,8,11H,7,10H2,1H3,(H,17,18)(H,19,20)/b6-5+
InChIKeyBIFYNKJCOXFQNR-AATRIKPKSA-N
MW272.30 g/mol
LogP1.80
Rot. Bonds6

About 4-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid

4-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid (PubChem CID 81063460) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 4-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
PubChem CID81063460
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name4-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)/C=C/c1cccc(C#N)c1)CC(=O)O
InChIInChI=1S/C15H16N2O3/c1-11(7-15(19)20)10-17-14(18)6-5-12-3-2-4-13(8-12)9-16/h2-6,8,11H,7,10H2,1H3,(H,17,18)(H,19,20)/b6-5+
InChIKeyBIFYNKJCOXFQNR-AATRIKPKSA-N
XLogP1.80
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.80
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

4-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 115344698
2-[[2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid
CID 43465441
(E)-3-(3-cyanophenyl)-N-[(2R)-1-ethylsulfonylpropan-2-yl]prop-2-enamide
CID 96539648
(2R)-4-amino-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 107820961
3-(3-cyanophenyl)-N-(1-hydroxy-4-methylpentan-2-yl)prop-2-enamide
CID 61245487
(2R)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]pentanoic acid
CID 107562763
(E)-3-(3-cyanophenyl)-N-(3-hydroxypropyl)prop-2-enamide
CID 43428090
(E)-3-(3-cyanophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 104981033
3-(3-cyanophenyl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide
CID 77022338
(E)-3-(3-cyanophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 115884334
2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]hexanoic acid
CID 43469811
(E)-3-(3-cyanophenyl)-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide
CID 115764671

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 4-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid (CID 81063460) is 4-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid is CC(CNC(=O)/C=C/c1cccc(C#N)c1)CC(=O)O.
What is the InChIKey of 4-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid?
The InChIKey is BIFYNKJCOXFQNR-AATRIKPKSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-11(7-15(19)20)10-17-14(18)6-5-12-3-2-4-13(8-12)9-16/h2-6,8,11H,7,10H2,1H3,(H,17,18)(H,19,20)/b6-5+.
What are the key properties of 4-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid?
4-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid has a molecular weight of 272.30 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 81063460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).