3-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-2,2,3-trimethylbutanoic acid

C16H22N2O3 — CID 115344389

IUPAC3-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NC(=O)/C=C/c1ccc(N)cc1)C(C)(C)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-15(2,14(20)21)16(3,4)18-13(19)10-7-11-5-8-12(17)9-6-11/h5-10H,17H2,1-4H3,(H,18,19)(H,20,21)/b10-7+
InChIKeyAGUFERZTSVWGIE-JXMROGBWSA-N
MW290.36 g/mol
LogP2.29
Rot. Bonds5

About 3-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-2,2,3-trimethylbutanoic acid

3-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-2,2,3-trimethylbutanoic acid (PubChem CID 115344389) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-2,2,3-trimethylbutanoic acid
PubChem CID115344389
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NC(=O)/C=C/c1ccc(N)cc1)C(C)(C)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-15(2,14(20)21)16(3,4)18-13(19)10-7-11-5-8-12(17)9-6-11/h5-10H,17H2,1-4H3,(H,18,19)(H,20,21)/b10-7+
InChIKeyAGUFERZTSVWGIE-JXMROGBWSA-N
XLogP2.29
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-aminophenyl)prop-2-enehydrazide
CID 79006134
2-[[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]methyl]-2-ethylbutanoic acid
CID 115430395
(E)-3-(4-aminophenyl)-N-(2,2-dimethylbutyl)prop-2-enamide
CID 103461593
(E)-3-(4-bromophenyl)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)prop-2-enamide
CID 103933346
(E)-3-(4-aminophenyl)-N-(2-ethyl-2-hydroxybutyl)prop-2-enamide
CID 115344367
ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetate
CID 113290856
3,3,3-trifluoro-2-[3-(4-fluorophenyl)prop-2-enoylamino]-2-methylpropanoic acid
CID 79791686
(E)-N-tert-butyl-3-(4-fluorophenyl)prop-2-enamide
CID 923522
(E)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 103895386
methyl (2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]propanoate
CID 115343095
(E)-3-(4-aminophenyl)-N-[(2R)-1-hydroxypropan-2-yl]prop-2-enamide
CID 107218565
N-(1-amino-2-methylpropan-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 76988226

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-2,2,3-trimethylbutanoic acid (CID 115344389) is 3-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-2,2,3-trimethylbutanoic acid is CC(C)(NC(=O)/C=C/c1ccc(N)cc1)C(C)(C)C(=O)O.
What is the InChIKey of 3-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-2,2,3-trimethylbutanoic acid?
The InChIKey is AGUFERZTSVWGIE-JXMROGBWSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-15(2,14(20)21)16(3,4)18-13(19)10-7-11-5-8-12(17)9-6-11/h5-10H,17H2,1-4H3,(H,18,19)(H,20,21)/b10-7+.
What are the key properties of 3-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-2,2,3-trimethylbutanoic acid?
3-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-2,2,3-trimethylbutanoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 115344389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).