2-aminohexanedioic acid;3-(1H-imidazol-5-yl)prop-2-enoic acid

C12H17N3O6 — CID 68753228

IUPAC2-aminohexanedioic acid;3-(1H-imidazol-5-yl)prop-2-enoic acid
SMILESNC(CCCC(=O)O)C(=O)O.O=C(O)C=Cc1cnc[nH]1
InChIInChI=1S/C6H6N2O2.C6H11NO4/c9-6(10)2-1-5-3-7-4-8-5;7-4(6(10)11)2-1-3-5(8)9/h1-4H,(H,7,8)(H,9,10);4H,1-3,7H2,(H,8,9)(H,10,11)
InChIKeyUPOKIAWFBCYKKF-UHFFFAOYSA-N
MW299.28 g/mol
LogP0.16
Rot. Bonds7

About 2-aminohexanedioic acid;3-(1H-imidazol-5-yl)prop-2-enoic acid

2-aminohexanedioic acid;3-(1H-imidazol-5-yl)prop-2-enoic acid (PubChem CID 68753228) has the molecular formula C12H17N3O6 and a molecular weight of 299.28 g/mol. Its IUPAC name is 2-aminohexanedioic acid;3-(1H-imidazol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-aminohexanedioic acid;3-(1H-imidazol-5-yl)prop-2-enoic acid
PubChem CID68753228
Molecular FormulaC12H17N3O6
Molecular Weight299.28 g/mol
Exact Mass299.11
IUPAC Name2-aminohexanedioic acid;3-(1H-imidazol-5-yl)prop-2-enoic acid
SMILESNC(CCCC(=O)O)C(=O)O.O=C(O)C=Cc1cnc[nH]1
InChIInChI=1S/C6H6N2O2.C6H11NO4/c9-6(10)2-1-5-3-7-4-8-5;7-4(6(10)11)2-1-3-5(8)9/h1-4H,(H,7,8)(H,9,10);4H,1-3,7H2,(H,8,9)(H,10,11)
InChIKeyUPOKIAWFBCYKKF-UHFFFAOYSA-N
XLogP0.16
TPSA166.60 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 50.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-imidazol-5-yl)prop-2-enoic acid
CID 1178
ethane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid
CID 90887883
2-amino-3-(1H-imidazol-5-yl)propanoic acid;(Z)-but-2-enedioic acid
CID 69050981
2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-aminopentanedioic acid
CID 18976964
disodium;2-aminohexanedioic acid;hydride
CID 174674537
(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methanol;methyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate;hydrochloride
CID 157315208
azane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methyl hydrogen sulfate
CID 174923666
2-aminopentanedioic acid;but-2-enedioic acid
CID 173039009
(E)-1-(1H-imidazol-5-yl)-4-methylpent-1-en-3-one;molecular hydrogen
CID 167492334
potassium 3-(1H-imidazol-5-yl)prop-2-enoate
CID 67892362
ethane;(E)-4-(1H-imidazol-5-yl)but-3-en-2-one
CID 91008820
(2S)-2-aminohexanedioic acid;(2R)-2-amino-3-sulfanylpropanoic acid
CID 162161622

Frequently Asked Questions

What is the IUPAC name of 2-aminohexanedioic acid;3-(1H-imidazol-5-yl)prop-2-enoic acid?
The IUPAC name of 2-aminohexanedioic acid;3-(1H-imidazol-5-yl)prop-2-enoic acid (CID 68753228) is 2-aminohexanedioic acid;3-(1H-imidazol-5-yl)prop-2-enoic acid.
What is the SMILES notation for 2-aminohexanedioic acid;3-(1H-imidazol-5-yl)prop-2-enoic acid?
The canonical SMILES for 2-aminohexanedioic acid;3-(1H-imidazol-5-yl)prop-2-enoic acid is NC(CCCC(=O)O)C(=O)O.O=C(O)C=Cc1cnc[nH]1.
What is the InChIKey of 2-aminohexanedioic acid;3-(1H-imidazol-5-yl)prop-2-enoic acid?
The InChIKey is UPOKIAWFBCYKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2.C6H11NO4/c9-6(10)2-1-5-3-7-4-8-5;7-4(6(10)11)2-1-3-5(8)9/h1-4H,(H,7,8)(H,9,10);4H,1-3,7H2,(H,8,9)(H,10,11).
What are the key properties of 2-aminohexanedioic acid;3-(1H-imidazol-5-yl)prop-2-enoic acid?
2-aminohexanedioic acid;3-(1H-imidazol-5-yl)prop-2-enoic acid has a molecular weight of 299.28 g/mol, XLogP of 0.16, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminohexanedioic acid;3-(1H-imidazol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 68753228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).