2-[[(Z)-3-phenylprop-2-enylidene]amino]pentanedioic acid

C14H15NO4 — CID 122707294

IUPAC2-[[(Z)-3-phenylprop-2-enylidene]amino]pentanedioic acid
SMILESO=C(O)CCC(/N=C/C=C\c1ccccc1)C(=O)O
InChIInChI=1S/C14H15NO4/c16-13(17)9-8-12(14(18)19)15-10-4-7-11-5-2-1-3-6-11/h1-7,10,12H,8-9H2,(H,16,17)(H,18,19)/b7-4-,15-10+
InChIKeyXSWMQMJUTHVILQ-NNGUFLQMSA-N
MW261.28 g/mol
LogP2.09
Rot. Bonds7

About 2-[[(Z)-3-phenylprop-2-enylidene]amino]pentanedioic acid

2-[[(Z)-3-phenylprop-2-enylidene]amino]pentanedioic acid (PubChem CID 122707294) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-[[(Z)-3-phenylprop-2-enylidene]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[(Z)-3-phenylprop-2-enylidene]amino]pentanedioic acid
PubChem CID122707294
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name2-[[(Z)-3-phenylprop-2-enylidene]amino]pentanedioic acid
SMILESO=C(O)CCC(/N=C/C=C\c1ccccc1)C(=O)O
InChIInChI=1S/C14H15NO4/c16-13(17)9-8-12(14(18)19)15-10-4-7-11-5-2-1-3-6-11/h1-7,10,12H,8-9H2,(H,16,17)(H,18,19)/b7-4-,15-10+
InChIKeyXSWMQMJUTHVILQ-NNGUFLQMSA-N
XLogP2.09
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(Z)-3-phenylprop-2-enylidene]amino]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(cinnamylideneamino)-5-(diaminomethylideneamino)pentanoic acid
CID 154205490
disodium;4-methylpentanoic acid;bis(3-phenylprop-2-enoate)
CID 174884732
2,5-bis(benzylideneamino)hexanoic acid
CID 118619521
(E)-5-phenylpent-4-enoic acid
CID 5370650
5-methoxy-5-oxo-4-(5-phenylpenta-2,4-dienoylamino)pentanoic acid
CID 123498483
(4E,6E)-3-hydroxy-7-phenylhepta-4,6-dienoic acid
CID 23428026
potassium (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]-3-phenylpropanoate
CID 127037387
1,3-bis(cinnamylideneamino)urea
CID 2823909
1,11-diphenylundeca-1,3,8,10-tetraen-6-one
CID 76545225
3-[3-oxo-3-[(2E)-2-[(Z)-3-phenylprop-2-enylidene]hydrazinyl]propyl]sulfanyl-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]propanamide
CID 92529742
ethane-1,2-diol;(Z)-3-phenylprop-2-enal
CID 155351611
N-(cinnamylideneamino)-2-phenylacetamide
CID 562559

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-phenylprop-2-enylidene]amino]pentanedioic acid?
The IUPAC name of 2-[[(Z)-3-phenylprop-2-enylidene]amino]pentanedioic acid (CID 122707294) is 2-[[(Z)-3-phenylprop-2-enylidene]amino]pentanedioic acid.
What is the SMILES notation for 2-[[(Z)-3-phenylprop-2-enylidene]amino]pentanedioic acid?
The canonical SMILES for 2-[[(Z)-3-phenylprop-2-enylidene]amino]pentanedioic acid is O=C(O)CCC(/N=C/C=C\c1ccccc1)C(=O)O.
What is the InChIKey of 2-[[(Z)-3-phenylprop-2-enylidene]amino]pentanedioic acid?
The InChIKey is XSWMQMJUTHVILQ-NNGUFLQMSA-N. The full InChI is InChI=1S/C14H15NO4/c16-13(17)9-8-12(14(18)19)15-10-4-7-11-5-2-1-3-6-11/h1-7,10,12H,8-9H2,(H,16,17)(H,18,19)/b7-4-,15-10+.
What are the key properties of 2-[[(Z)-3-phenylprop-2-enylidene]amino]pentanedioic acid?
2-[[(Z)-3-phenylprop-2-enylidene]amino]pentanedioic acid has a molecular weight of 261.28 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-phenylprop-2-enylidene]amino]pentanedioic acid is sourced from PubChem (CID 122707294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).