2-[[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]methyl]-2-ethylbutanoic acid

C16H22N2O3 — CID 115430395

IUPAC2-[[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)/C=C/c1ccc(N)cc1)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-3-16(4-2,15(20)21)11-18-14(19)10-7-12-5-8-13(17)9-6-12/h5-10H,3-4,11,17H2,1-2H3,(H,18,19)(H,20,21)/b10-7+
InChIKeyWWEJWWORRWGAMX-JXMROGBWSA-N
MW290.36 g/mol
LogP2.29
Rot. Bonds7

About 2-[[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]methyl]-2-ethylbutanoic acid

2-[[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]methyl]-2-ethylbutanoic acid (PubChem CID 115430395) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]methyl]-2-ethylbutanoic acid
PubChem CID115430395
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-[[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)/C=C/c1ccc(N)cc1)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-3-16(4-2,15(20)21)11-18-14(19)10-7-12-5-8-13(17)9-6-12/h5-10H,3-4,11,17H2,1-2H3,(H,18,19)(H,20,21)/b10-7+
InChIKeyWWEJWWORRWGAMX-JXMROGBWSA-N
XLogP2.29
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
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)-N-(2,2-dimethylbutyl)prop-2-enamide
CID 103461593
(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
2-[[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]methyl]pentanoic acid
CID 115344383
(E)-3-(4-aminophenyl)-N-(3-methyl-2-oxobutyl)prop-2-enamide
CID 59531443
3-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-2,2,3-trimethylbutanoic acid
CID 115344389
methyl 4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]butanoate
CID 115343650
(E)-3-(4-aminophenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 84557574
(E)-3-(4-aminophenyl)-N-(3-hydroxybutyl)prop-2-enamide
CID 115344348
(E)-3-(4-aminophenyl)-N-(2-prop-2-enylsulfanylethyl)prop-2-enamide
CID 106427363
(E)-3-(4-aminophenyl)prop-2-enehydrazide
CID 79006134
(E)-N-(4-aminobutyl)-3-(4-aminophenyl)prop-2-enamide
CID 113290885

Frequently Asked Questions

What is the IUPAC name of 2-[[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]methyl]-2-ethylbutanoic acid (CID 115430395) is 2-[[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNC(=O)/C=C/c1ccc(N)cc1)C(=O)O.
What is the InChIKey of 2-[[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]methyl]-2-ethylbutanoic acid?
The InChIKey is WWEJWWORRWGAMX-JXMROGBWSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-3-16(4-2,15(20)21)11-18-14(19)10-7-12-5-8-13(17)9-6-12/h5-10H,3-4,11,17H2,1-2H3,(H,18,19)(H,20,21)/b10-7+.
What are the key properties of 2-[[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]methyl]-2-ethylbutanoic acid?
2-[[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]methyl]-2-ethylbutanoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 115430395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).