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

C11H17NO4 — CID 129147798

IUPAC2-[carboxymethyl-[(2E)-2,4-dimethylpenta-2,4-dienyl]amino]acetic acid
SMILESC=C(C)/C=C(\C)CN(CC(=O)O)CC(=O)O
InChIInChI=1S/C11H17NO4/c1-8(2)4-9(3)5-12(6-10(13)14)7-11(15)16/h4H,1,5-7H2,2-3H3,(H,13,14)(H,15,16)/b9-4+
InChIKeySRKDZDPDOLZWFZ-RUDMXATFSA-N
MW227.26 g/mol
LogP0.98
Rot. Bonds7

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

2-[carboxymethyl-[(2E)-2,4-dimethylpenta-2,4-dienyl]amino]acetic acid (PubChem CID 129147798) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-[carboxymethyl-[(2E)-2,4-dimethylpenta-2,4-dienyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[(2E)-2,4-dimethylpenta-2,4-dienyl]amino]acetic acid
PubChem CID129147798
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name2-[carboxymethyl-[(2E)-2,4-dimethylpenta-2,4-dienyl]amino]acetic acid
SMILESC=C(C)/C=C(\C)CN(CC(=O)O)CC(=O)O
InChIInChI=1S/C11H17NO4/c1-8(2)4-9(3)5-12(6-10(13)14)7-11(15)16/h4H,1,5-7H2,2-3H3,(H,13,14)(H,15,16)/b9-4+
InChIKeySRKDZDPDOLZWFZ-RUDMXATFSA-N
XLogP0.98
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.98
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

2-[[(2E,4E)-6-[[bis(carboxymethyl)amino]methyl]-2-methyl-4-(2-phenylethynyl)hepta-2,4,6-trienyl]-(carboxymethyl)amino]acetic acid
CID 135268304
2-[bis(carboxymethyl)amino]acetic acid
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2-[bis(carboxymethyl)amino]acetic acid;N,N-dimethylmethanamine
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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
3-[carboxymethyl(2-methylprop-2-enyl)amino]propanoic acid
CID 82329721
azanium;2-[bis(carboxymethyl)amino]acetic acid;manganese
CID 71301305
2-[ethyl(2-methylprop-2-enyl)amino]acetic acid
CID 60712574
(3Z)-2,4-dimethylhexa-1,3-diene;ethane
CID 145177084
acetic acid;azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethene
CID 173039893

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[(2E)-2,4-dimethylpenta-2,4-dienyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[(2E)-2,4-dimethylpenta-2,4-dienyl]amino]acetic acid (CID 129147798) is 2-[carboxymethyl-[(2E)-2,4-dimethylpenta-2,4-dienyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[(2E)-2,4-dimethylpenta-2,4-dienyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[(2E)-2,4-dimethylpenta-2,4-dienyl]amino]acetic acid is C=C(C)/C=C(\C)CN(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl-[(2E)-2,4-dimethylpenta-2,4-dienyl]amino]acetic acid?
The InChIKey is SRKDZDPDOLZWFZ-RUDMXATFSA-N. The full InChI is InChI=1S/C11H17NO4/c1-8(2)4-9(3)5-12(6-10(13)14)7-11(15)16/h4H,1,5-7H2,2-3H3,(H,13,14)(H,15,16)/b9-4+.
What are the key properties of 2-[carboxymethyl-[(2E)-2,4-dimethylpenta-2,4-dienyl]amino]acetic acid?
2-[carboxymethyl-[(2E)-2,4-dimethylpenta-2,4-dienyl]amino]acetic acid has a molecular weight of 227.26 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[(2E)-2,4-dimethylpenta-2,4-dienyl]amino]acetic acid is sourced from PubChem (CID 129147798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).