2-[carboxymethyl-[(2E,4E)-hexa-2,4-dienyl]amino]acetic acid

C10H15NO4 — CID 155936472

IUPAC2-[carboxymethyl-[(2E,4E)-hexa-2,4-dienyl]amino]acetic acid
SMILESC/C=C/C=C/CN(CC(=O)O)CC(=O)O
InChIInChI=1S/C10H15NO4/c1-2-3-4-5-6-11(7-9(12)13)8-10(14)15/h2-5H,6-8H2,1H3,(H,12,13)(H,14,15)/b3-2+,5-4+
InChIKeyLXHJTOKSDMNDQF-MQQKCMAXSA-N
MW213.23 g/mol
LogP0.59
Rot. Bonds7

About 2-[carboxymethyl-[(2E,4E)-hexa-2,4-dienyl]amino]acetic acid

2-[carboxymethyl-[(2E,4E)-hexa-2,4-dienyl]amino]acetic acid (PubChem CID 155936472) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 2-[carboxymethyl-[(2E,4E)-hexa-2,4-dienyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[(2E,4E)-hexa-2,4-dienyl]amino]acetic acid
PubChem CID155936472
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name2-[carboxymethyl-[(2E,4E)-hexa-2,4-dienyl]amino]acetic acid
SMILESC/C=C/C=C/CN(CC(=O)O)CC(=O)O
InChIInChI=1S/C10H15NO4/c1-2-3-4-5-6-11(7-9(12)13)8-10(14)15/h2-5H,6-8H2,1H3,(H,12,13)(H,14,15)/b3-2+,5-4+
InChIKeyLXHJTOKSDMNDQF-MQQKCMAXSA-N
XLogP0.59
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane-1,2-diamine;hexa-2,4-dienoic acid
CID 173026889
2-[bis(carboxymethyl)amino]acetic acid
CID 22440005
(2E,4E)-N,N-dimethylhexa-2,4-dien-1-amine
CID 12628261
potassium;disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;(2E,4E)-hexa-2,4-dienoic acid
CID 175912456
(5E,7E)-nona-5,7-dienoic acid
CID 5312593
2-[bis(carboxymethyl)amino]acetic acid;N,N-dimethylmethanamine
CID 88838366
2-[bis(carboxymethyl)amino]acetic acid;cerium
CID 88686592
CID 160559897
CID 160559897
CID 23617736
CID 23617736
bis(2-[bis(carboxymethyl)amino]acetic acid);sulfane
CID 87731380
2-[[(E)-but-2-enyl]-cyclopentylamino]acetic acid
CID 60835424
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;formaldehyde
CID 87841123

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[(2E,4E)-hexa-2,4-dienyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[(2E,4E)-hexa-2,4-dienyl]amino]acetic acid (CID 155936472) is 2-[carboxymethyl-[(2E,4E)-hexa-2,4-dienyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[(2E,4E)-hexa-2,4-dienyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[(2E,4E)-hexa-2,4-dienyl]amino]acetic acid is C/C=C/C=C/CN(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl-[(2E,4E)-hexa-2,4-dienyl]amino]acetic acid?
The InChIKey is LXHJTOKSDMNDQF-MQQKCMAXSA-N. The full InChI is InChI=1S/C10H15NO4/c1-2-3-4-5-6-11(7-9(12)13)8-10(14)15/h2-5H,6-8H2,1H3,(H,12,13)(H,14,15)/b3-2+,5-4+.
What are the key properties of 2-[carboxymethyl-[(2E,4E)-hexa-2,4-dienyl]amino]acetic acid?
2-[carboxymethyl-[(2E,4E)-hexa-2,4-dienyl]amino]acetic acid has a molecular weight of 213.23 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[(2E,4E)-hexa-2,4-dienyl]amino]acetic acid is sourced from PubChem (CID 155936472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).