2-[5-buta-1,3-dien-2-yloxypentyl(carboxymethyl)amino]acetic acid

C13H21NO5 — CID 142004831

IUPAC2-[5-buta-1,3-dien-2-yloxypentyl(carboxymethyl)amino]acetic acid
SMILESC=CC(=C)OCCCCCN(CC(=O)O)CC(=O)O
InChIInChI=1S/C13H21NO5/c1-3-11(2)19-8-6-4-5-7-14(9-12(15)16)10-13(17)18/h3H,1-2,4-10H2,(H,15,16)(H,17,18)
InChIKeyIJDPQACXIVULEC-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.34
Rot. Bonds12

About 2-[5-buta-1,3-dien-2-yloxypentyl(carboxymethyl)amino]acetic acid

2-[5-buta-1,3-dien-2-yloxypentyl(carboxymethyl)amino]acetic acid (PubChem CID 142004831) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is 2-[5-buta-1,3-dien-2-yloxypentyl(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[5-buta-1,3-dien-2-yloxypentyl(carboxymethyl)amino]acetic acid
PubChem CID142004831
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name2-[5-buta-1,3-dien-2-yloxypentyl(carboxymethyl)amino]acetic acid
SMILESC=CC(=C)OCCCCCN(CC(=O)O)CC(=O)O
InChIInChI=1S/C13H21NO5/c1-3-11(2)19-8-6-4-5-7-14(9-12(15)16)10-13(17)18/h3H,1-2,4-10H2,(H,15,16)(H,17,18)
InChIKeyIJDPQACXIVULEC-UHFFFAOYSA-N
XLogP1.34
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[16-[bis(1-hydroperoxyethenyl)amino]hexadecyl-(carboxymethyl)amino]acetic acid
CID 20818022
4-buta-1,3-dien-2-yloxybutyl acetate
CID 89122366
1-buta-1,3-dien-2-yloxydocosane
CID 166669930
2-[carboxymethyl-[16-(ethenylperoxyamino)hexadecyl]amino]acetic acid
CID 130186734
2-[carboxymethyl-[8-(ethenylperoxyamino)octyl]amino]acetic acid
CID 130186737
2-[bis[2-[carboxymethyl-[2-oxo-2-(2-prop-2-enoyloxyethoxy)ethyl]amino]ethyl]amino]acetic acid
CID 134355041
2-[carboxymethyl(hexyl)amino]acetic acid
CID 23422372
5-[bis(carboxymethyl)amino]pentanoic acid
CID 23422745
2-[2-[bis[2-[5-(2-methylprop-2-enoylamino)pentoxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 87619477
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethene
CID 158664985
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;formaldehyde
CID 87841123
N-(2-buta-1,3-dien-2-yloxyethyl)-N-prop-2-enylprop-2-en-1-amine
CID 89089024

Frequently Asked Questions

What is the IUPAC name of 2-[5-buta-1,3-dien-2-yloxypentyl(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[5-buta-1,3-dien-2-yloxypentyl(carboxymethyl)amino]acetic acid (CID 142004831) is 2-[5-buta-1,3-dien-2-yloxypentyl(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[5-buta-1,3-dien-2-yloxypentyl(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[5-buta-1,3-dien-2-yloxypentyl(carboxymethyl)amino]acetic acid is C=CC(=C)OCCCCCN(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[5-buta-1,3-dien-2-yloxypentyl(carboxymethyl)amino]acetic acid?
The InChIKey is IJDPQACXIVULEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5/c1-3-11(2)19-8-6-4-5-7-14(9-12(15)16)10-13(17)18/h3H,1-2,4-10H2,(H,15,16)(H,17,18).
What are the key properties of 2-[5-buta-1,3-dien-2-yloxypentyl(carboxymethyl)amino]acetic acid?
2-[5-buta-1,3-dien-2-yloxypentyl(carboxymethyl)amino]acetic acid has a molecular weight of 271.31 g/mol, XLogP of 1.34, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-buta-1,3-dien-2-yloxypentyl(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 142004831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).