(E)-2-(4-methylpentan-2-ylamino)-4-phenylbut-3-enoic acid

C16H23NO2 — CID 20656151

IUPAC(E)-2-(4-methylpentan-2-ylamino)-4-phenylbut-3-enoic acid
SMILESCC(C)CC(C)NC(/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C16H23NO2/c1-12(2)11-13(3)17-15(16(18)19)10-9-14-7-5-4-6-8-14/h4-10,12-13,15,17H,11H2,1-3H3,(H,18,19)/b10-9+
InChIKeyQZJUMOAOKQPWDP-MDZDMXLPSA-N
MW261.37 g/mol
LogP3.18
Rot. Bonds7

About (E)-2-(4-methylpentan-2-ylamino)-4-phenylbut-3-enoic acid

(E)-2-(4-methylpentan-2-ylamino)-4-phenylbut-3-enoic acid (PubChem CID 20656151) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (E)-2-(4-methylpentan-2-ylamino)-4-phenylbut-3-enoic acid.

Molecular Properties

Compound Name(E)-2-(4-methylpentan-2-ylamino)-4-phenylbut-3-enoic acid
PubChem CID20656151
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(E)-2-(4-methylpentan-2-ylamino)-4-phenylbut-3-enoic acid
SMILESCC(C)CC(C)NC(/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C16H23NO2/c1-12(2)11-13(3)17-15(16(18)19)10-9-14-7-5-4-6-8-14/h4-10,12-13,15,17H,11H2,1-3H3,(H,18,19)/b10-9+
InChIKeyQZJUMOAOKQPWDP-MDZDMXLPSA-N
XLogP3.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-2-(benzylamino)-4-phenylbut-3-enoic acid
CID 20656167
2-[(E)-2-phenylethenyl]butanedioic acid
CID 23424304
N-(1-amino-3-methylbutyl)-3-phenylprop-2-enamide;hydrochloride
CID 69039299
2-benzyl-5-(2-methylpropyl)hex-3-enedioic acid
CID 77464052
2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 43170142
methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate
CID 6449731
(E)-3-amino-2-methyl-5-phenylpent-4-enoic acid
CID 18957413
S-[(E,3S,4R)-4-nitro-1-phenylpent-1-en-3-yl] ethanethioate
CID 66559307
(2S)-2-amino-4-methyl-N-(2-phenylethenyl)pentanamide;hydrochloride
CID 174418018
(E)-N-(1-hydroxypropan-2-yl)-3-phenylprop-2-enamide
CID 6434086
N-[(2S)-1-hydroxypropan-2-yl]-3-phenylprop-2-enamide
CID 79023633
3-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 43092435

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-methylpentan-2-ylamino)-4-phenylbut-3-enoic acid?
The IUPAC name of (E)-2-(4-methylpentan-2-ylamino)-4-phenylbut-3-enoic acid (CID 20656151) is (E)-2-(4-methylpentan-2-ylamino)-4-phenylbut-3-enoic acid.
What is the SMILES notation for (E)-2-(4-methylpentan-2-ylamino)-4-phenylbut-3-enoic acid?
The canonical SMILES for (E)-2-(4-methylpentan-2-ylamino)-4-phenylbut-3-enoic acid is CC(C)CC(C)NC(/C=C/c1ccccc1)C(=O)O.
What is the InChIKey of (E)-2-(4-methylpentan-2-ylamino)-4-phenylbut-3-enoic acid?
The InChIKey is QZJUMOAOKQPWDP-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12(2)11-13(3)17-15(16(18)19)10-9-14-7-5-4-6-8-14/h4-10,12-13,15,17H,11H2,1-3H3,(H,18,19)/b10-9+.
What are the key properties of (E)-2-(4-methylpentan-2-ylamino)-4-phenylbut-3-enoic acid?
(E)-2-(4-methylpentan-2-ylamino)-4-phenylbut-3-enoic acid has a molecular weight of 261.37 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-methylpentan-2-ylamino)-4-phenylbut-3-enoic acid is sourced from PubChem (CID 20656151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).