2-[[(E)-hept-2-enoyl]amino]pentanedioic acid

C12H19NO5 — CID 90258545

IUPAC2-[[(E)-hept-2-enoyl]amino]pentanedioic acid
SMILESCCCC/C=C/C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C12H19NO5/c1-2-3-4-5-6-10(14)13-9(12(17)18)7-8-11(15)16/h5-6,9H,2-4,7-8H2,1H3,(H,13,14)(H,15,16)(H,17,18)/b6-5+
InChIKeyCBGQYBAKFIXHME-AATRIKPKSA-N
MW257.29 g/mol
LogP1.17
Rot. Bonds9

About 2-[[(E)-hept-2-enoyl]amino]pentanedioic acid

2-[[(E)-hept-2-enoyl]amino]pentanedioic acid (PubChem CID 90258545) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-[[(E)-hept-2-enoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[(E)-hept-2-enoyl]amino]pentanedioic acid
PubChem CID90258545
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name2-[[(E)-hept-2-enoyl]amino]pentanedioic acid
SMILESCCCC/C=C/C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C12H19NO5/c1-2-3-4-5-6-10(14)13-9(12(17)18)7-8-11(15)16/h5-6,9H,2-4,7-8H2,1H3,(H,13,14)(H,15,16)(H,17,18)/b6-5+
InChIKeyCBGQYBAKFIXHME-AATRIKPKSA-N
XLogP1.17
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(E)-hept-2-enoyl]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

2-[[(E)-undec-2-enoyl]amino]pentanedioic acid
CID 90258065
5-amino-2-[[(E)-hex-2-enoyl]amino]-5-oxopentanoic acid
CID 90241552
(2S)-2-(hexanoylamino)pentanedioic acid
CID 54368145
(2S)-2-(icosa-5,8,11,14-tetraenoylamino)pentanedioic acid
CID 164519597
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
N-Myristoyl-L-glutamic acid sodium salt
CID 87532244
potassium (2R)-2-(dodecanoylamino)pentanedioic acid
CID 10270407
alumane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173075186
azane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173170599
2-[[(E)-but-2-enoyl]amino]hexanoic acid
CID 43469928

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-hept-2-enoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[(E)-hept-2-enoyl]amino]pentanedioic acid (CID 90258545) is 2-[[(E)-hept-2-enoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[(E)-hept-2-enoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[(E)-hept-2-enoyl]amino]pentanedioic acid is CCCC/C=C/C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[(E)-hept-2-enoyl]amino]pentanedioic acid?
The InChIKey is CBGQYBAKFIXHME-AATRIKPKSA-N. The full InChI is InChI=1S/C12H19NO5/c1-2-3-4-5-6-10(14)13-9(12(17)18)7-8-11(15)16/h5-6,9H,2-4,7-8H2,1H3,(H,13,14)(H,15,16)(H,17,18)/b6-5+.
What are the key properties of 2-[[(E)-hept-2-enoyl]amino]pentanedioic acid?
2-[[(E)-hept-2-enoyl]amino]pentanedioic acid has a molecular weight of 257.29 g/mol, XLogP of 1.17, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-hept-2-enoyl]amino]pentanedioic acid is sourced from PubChem (CID 90258545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).