(2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]pentanedioic acid

C14H16N2O5 — CID 115343564

IUPAC(2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]pentanedioic acid
SMILESNc1ccc(/C=C/C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C14H16N2O5/c15-10-4-1-9(2-5-10)3-7-12(17)16-11(14(20)21)6-8-13(18)19/h1-5,7,11H,6,8,15H2,(H,16,17)(H,18,19)(H,20,21)/b7-3+/t11-/m0/s1
InChIKeyWKUSOINPGVKBEI-KTROKBFUSA-N
MW292.29 g/mol
LogP0.72
Rot. Bonds7

About (2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]pentanedioic acid

(2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]pentanedioic acid (PubChem CID 115343564) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]pentanedioic acid
PubChem CID115343564
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name(2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]pentanedioic acid
SMILESNc1ccc(/C=C/C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C14H16N2O5/c15-10-4-1-9(2-5-10)3-7-12(17)16-11(14(20)21)6-8-13(18)19/h1-5,7,11H,6,8,15H2,(H,16,17)(H,18,19)(H,20,21)/b7-3+/t11-/m0/s1
InChIKeyWKUSOINPGVKBEI-KTROKBFUSA-N
XLogP0.72
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methoxybutanoic acid
CID 115343969
5-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 82688209
(2S)-4-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 114004855
(2R)-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 107562981
(2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 114005004
2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]pentanedioic acid
CID 60657043
(2S)-2-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 107563899
(2S)-6-amino-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]hexanoic acid
CID 69482345
5-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]octanoic acid
CID 167539160
(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 107563876
(E)-3-(4-aminophenyl)-N-[(2R)-1-hydroxypropan-2-yl]prop-2-enamide
CID 107218565
(2S)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]butanedioic acid
CID 112733129

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]pentanedioic acid (CID 115343564) is (2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]pentanedioic acid is Nc1ccc(/C=C/C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]pentanedioic acid?
The InChIKey is WKUSOINPGVKBEI-KTROKBFUSA-N. The full InChI is InChI=1S/C14H16N2O5/c15-10-4-1-9(2-5-10)3-7-12(17)16-11(14(20)21)6-8-13(18)19/h1-5,7,11H,6,8,15H2,(H,16,17)(H,18,19)(H,20,21)/b7-3+/t11-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]pentanedioic acid?
(2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]pentanedioic acid has a molecular weight of 292.29 g/mol, XLogP of 0.72, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]pentanedioic acid is sourced from PubChem (CID 115343564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).