2-imino-4-methyl-5-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid

C15H18N2O3 — CID 174690155

IUPAC2-imino-4-methyl-5-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
SMILES[H]/N=C(/CC(C)CNC(=O)/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C15H18N2O3/c1-11(9-13(16)15(19)20)10-17-14(18)8-7-12-5-3-2-4-6-12/h2-8,11,16H,9-10H2,1H3,(H,17,18)(H,19,20)/b8-7+,16-13-
InChIKeyFRWASFPAKQGXPU-VGPMEXOWSA-N
MW274.32 g/mol
LogP1.95
Rot. Bonds7

About 2-imino-4-methyl-5-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid

2-imino-4-methyl-5-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid (PubChem CID 174690155) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-imino-4-methyl-5-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-imino-4-methyl-5-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
PubChem CID174690155
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-imino-4-methyl-5-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
SMILES[H]/N=C(/CC(C)CNC(=O)/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C15H18N2O3/c1-11(9-13(16)15(19)20)10-17-14(18)8-7-12-5-3-2-4-6-12/h2-8,11,16H,9-10H2,1H3,(H,17,18)(H,19,20)/b8-7+,16-13-
InChIKeyFRWASFPAKQGXPU-VGPMEXOWSA-N
XLogP1.95
TPSA90.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(2-aminopropyl)-3-phenylprop-2-enamide
CID 63733129
4-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 115344698
(2S)-2-hydroxy-3-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 107832797
tris((E)-N-[(2R)-2-hydroxybutyl]-3-phenylprop-2-enamide);hydrate
CID 139062706
(Z)-N-[(2R)-2,3-dihydroxypropyl]-3-phenylprop-2-enamide
CID 92526146
(Z)-3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]prop-2-enamide
CID 51351606
4-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 81063460
N-[2-methyl-3-(2-methylimidazol-1-yl)propyl]-3-phenylprop-2-enamide
CID 76868468
3-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 43092435
methyl 2-(3-phenylprop-2-enoylamino)acetate
CID 582979
(E)-3-(4-methoxyphenyl)-N-(2-methylbutyl)prop-2-enamide
CID 53243304
(E)-N-[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutyl]-3-phenylprop-2-enamide
CID 66657873

Frequently Asked Questions

What is the IUPAC name of 2-imino-4-methyl-5-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid?
The IUPAC name of 2-imino-4-methyl-5-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid (CID 174690155) is 2-imino-4-methyl-5-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid.
What is the SMILES notation for 2-imino-4-methyl-5-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid?
The canonical SMILES for 2-imino-4-methyl-5-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid is [H]/N=C(/CC(C)CNC(=O)/C=C/c1ccccc1)C(=O)O.
What is the InChIKey of 2-imino-4-methyl-5-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid?
The InChIKey is FRWASFPAKQGXPU-VGPMEXOWSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-11(9-13(16)15(19)20)10-17-14(18)8-7-12-5-3-2-4-6-12/h2-8,11,16H,9-10H2,1H3,(H,17,18)(H,19,20)/b8-7+,16-13-.
What are the key properties of 2-imino-4-methyl-5-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid?
2-imino-4-methyl-5-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-4-methyl-5-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid is sourced from PubChem (CID 174690155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).