(E)-3-[3-[(2-amino-3,3-dimethylbutanoyl)amino]phenyl]prop-2-enoic acid

C15H20N2O3 — CID 115867128

IUPAC(E)-3-[3-[(2-amino-3,3-dimethylbutanoyl)amino]phenyl]prop-2-enoic acid
SMILESCC(C)(C)C(N)C(=O)Nc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C15H20N2O3/c1-15(2,3)13(16)14(20)17-11-6-4-5-10(9-11)7-8-12(18)19/h4-9,13H,16H2,1-3H3,(H,17,20)(H,18,19)/b8-7+
InChIKeyTYRRWTQIMQOASU-BQYQJAHWSA-N
MW276.34 g/mol
LogP2.10
Rot. Bonds4

About (E)-3-[3-[(2-amino-3,3-dimethylbutanoyl)amino]phenyl]prop-2-enoic acid

(E)-3-[3-[(2-amino-3,3-dimethylbutanoyl)amino]phenyl]prop-2-enoic acid (PubChem CID 115867128) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is (E)-3-[3-[(2-amino-3,3-dimethylbutanoyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(2-amino-3,3-dimethylbutanoyl)amino]phenyl]prop-2-enoic acid
PubChem CID115867128
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name(E)-3-[3-[(2-amino-3,3-dimethylbutanoyl)amino]phenyl]prop-2-enoic acid
SMILESCC(C)(C)C(N)C(=O)Nc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C15H20N2O3/c1-15(2,3)13(16)14(20)17-11-6-4-5-10(9-11)7-8-12(18)19/h4-9,13H,16H2,1-3H3,(H,17,20)(H,18,19)/b8-7+
InChIKeyTYRRWTQIMQOASU-BQYQJAHWSA-N
XLogP2.10
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetamidophenyl)-2-amino-3,3-dimethylbutanamide
CID 76891982
(E)-3-[3-[(2-amino-4-methylpentanoyl)amino]phenyl]prop-2-enoic acid
CID 115339756
(E)-3-[3-[(2-amino-3-methylpentanoyl)amino]phenyl]prop-2-enoic acid
CID 115339681
(E)-3-[3-[2-(aminomethyl)butanoylamino]phenyl]prop-2-enoic acid
CID 115339673
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid
CID 72524578
2-amino-N-[3-(carbamoylamino)phenyl]-3,3-dimethylbutanamide
CID 76888107
(E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340518
3-[3-(propanoylamino)phenyl]prop-2-enoic acid
CID 76907771
(2S)-2-amino-N-(3-bromophenyl)-3,3-dimethylbutanamide;hydrochloride
CID 119670393
(2S)-2-amino-3,3-dimethyl-N-(3-methylsulfinylphenyl)butanamide;hydrochloride
CID 119743912
(E)-3-[3-(4-aminobutanoylamino)phenyl]prop-2-enoic acid
CID 115339757
(2S)-2-amino-3,3-dimethyl-N-(3-propan-2-ylphenyl)butanamide;hydrochloride
CID 119686872

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(2-amino-3,3-dimethylbutanoyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(2-amino-3,3-dimethylbutanoyl)amino]phenyl]prop-2-enoic acid (CID 115867128) is (E)-3-[3-[(2-amino-3,3-dimethylbutanoyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(2-amino-3,3-dimethylbutanoyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(2-amino-3,3-dimethylbutanoyl)amino]phenyl]prop-2-enoic acid is CC(C)(C)C(N)C(=O)Nc1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-[(2-amino-3,3-dimethylbutanoyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is TYRRWTQIMQOASU-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-15(2,3)13(16)14(20)17-11-6-4-5-10(9-11)7-8-12(18)19/h4-9,13H,16H2,1-3H3,(H,17,20)(H,18,19)/b8-7+.
What are the key properties of (E)-3-[3-[(2-amino-3,3-dimethylbutanoyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[3-[(2-amino-3,3-dimethylbutanoyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 276.34 g/mol, XLogP of 2.10, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(2-amino-3,3-dimethylbutanoyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 115867128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).