2-[[(E)-3-(5-amino-2-hydroxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid

C14H18N2O4 — CID 22034667

IUPAC2-[[(E)-3-(5-amino-2-hydroxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)/C=C/c1cc(N)ccc1O)C(=O)O
InChIInChI=1S/C14H18N2O4/c1-8(2)13(14(19)20)16-12(18)6-3-9-7-10(15)4-5-11(9)17/h3-8,13,17H,15H2,1-2H3,(H,16,18)(H,19,20)/b6-3+
InChIKeyQJBHXMZDJHMLNX-ZZXKWVIFSA-N
MW278.31 g/mol
LogP1.21
Rot. Bonds5

About 2-[[(E)-3-(5-amino-2-hydroxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid

2-[[(E)-3-(5-amino-2-hydroxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid (PubChem CID 22034667) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[[(E)-3-(5-amino-2-hydroxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(5-amino-2-hydroxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
PubChem CID22034667
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name2-[[(E)-3-(5-amino-2-hydroxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)/C=C/c1cc(N)ccc1O)C(=O)O
InChIInChI=1S/C14H18N2O4/c1-8(2)13(14(19)20)16-12(18)6-3-9-7-10(15)4-5-11(9)17/h3-8,13,17H,15H2,1-2H3,(H,16,18)(H,19,20)/b6-3+
InChIKeyQJBHXMZDJHMLNX-ZZXKWVIFSA-N
XLogP1.21
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-amino-2-hydroxyphenyl)-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 22034679
2-[[(E)-3-(5-amino-2-hydroxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanamide;hydrochloride
CID 22034703
(E)-3-(5-amino-2-hydroxyphenyl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
CID 22034692
(E)-3-(5-amino-2-hydroxyphenyl)-N-(4-aminophenyl)prop-2-enamide
CID 12067437
(2R)-3-methyl-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79011095
3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 6078411
(2R)-2-[3-(2-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 79011008
2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 102534622
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
CID 115343495
(2S)-3-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid
CID 92922474
2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 43354096
(2R)-2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 92925443

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(5-amino-2-hydroxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[(E)-3-(5-amino-2-hydroxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid (CID 22034667) is 2-[[(E)-3-(5-amino-2-hydroxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(E)-3-(5-amino-2-hydroxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(E)-3-(5-amino-2-hydroxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)/C=C/c1cc(N)ccc1O)C(=O)O.
What is the InChIKey of 2-[[(E)-3-(5-amino-2-hydroxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid?
The InChIKey is QJBHXMZDJHMLNX-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-8(2)13(14(19)20)16-12(18)6-3-9-7-10(15)4-5-11(9)17/h3-8,13,17H,15H2,1-2H3,(H,16,18)(H,19,20)/b6-3+.
What are the key properties of 2-[[(E)-3-(5-amino-2-hydroxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid?
2-[[(E)-3-(5-amino-2-hydroxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid has a molecular weight of 278.31 g/mol, XLogP of 1.21, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(5-amino-2-hydroxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 22034667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).