2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethylamino]-5-oxohexanoic acid

C14H25N3O7 — CID 174336280

IUPAC2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethylamino]-5-oxohexanoic acid
SMILESCC(=O)CCC(NCCN(CCNCC(=O)O)CC(=O)O)C(=O)O
InChIInChI=1S/C14H25N3O7/c1-10(18)2-3-11(14(23)24)16-5-7-17(9-13(21)22)6-4-15-8-12(19)20/h11,15-16H,2-9H2,1H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyQAQXRMRROJDINP-UHFFFAOYSA-N
MW347.37 g/mol
LogP-1.54
Rot. Bonds15

About 2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethylamino]-5-oxohexanoic acid

2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethylamino]-5-oxohexanoic acid (PubChem CID 174336280) has the molecular formula C14H25N3O7 and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethylamino]-5-oxohexanoic acid.

Molecular Properties

Compound Name2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethylamino]-5-oxohexanoic acid
PubChem CID174336280
Molecular FormulaC14H25N3O7
Molecular Weight347.37 g/mol
Exact Mass347.17
IUPAC Name2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethylamino]-5-oxohexanoic acid
SMILESCC(=O)CCC(NCCN(CCNCC(=O)O)CC(=O)O)C(=O)O
InChIInChI=1S/C14H25N3O7/c1-10(18)2-3-11(14(23)24)16-5-7-17(9-13(21)22)6-4-15-8-12(19)20/h11,15-16H,2-9H2,1H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyQAQXRMRROJDINP-UHFFFAOYSA-N
XLogP-1.54
TPSA156.27 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 5-1.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[carboxymethyl(2-oxopropyl)amino]ethylamino]acetic acid
CID 89065642
2-[2-[carboxymethyl(propyl)amino]ethylamino]acetic acid
CID 143929196
2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-(2,2-dihydroxyethyl)amino]ethylamino]acetic acid
CID 163564559
2-[2-[bis(carboxymethyl)amino]ethylamino]acetic acid;copper
CID 155766345
2-[2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]ethyl]amino]ethylamino]acetic acid
CID 89045001
2-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-(2-methylpropyl)amino]ethylamino]acetic acid
CID 163563898
3-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-ethylamino]ethyl-propylamino]propanoic acid
CID 130195991
5-(2-aminoethylamino)-2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-ethylamino]-5-oxopentanoic acid
CID 171783077
2-[2-[2-[tert-butyl-[2-(carboxymethylamino)ethyl]amino]ethyl-(carboxymethyl)amino]ethylamino]acetic acid
CID 163915904
azane;2-(carboxymethylamino)pentanedioic acid;iron
CID 174849848
N-hexyl-N-pentylhexan-1-amine;2-(octadecylamino)pentanedioic acid
CID 175330066
2-[(5-amino-5-carboxypentyl)amino]pentanedioic acid;2-(methylamino)acetic acid
CID 155315135

Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethylamino]-5-oxohexanoic acid?
The IUPAC name of 2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethylamino]-5-oxohexanoic acid (CID 174336280) is 2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethylamino]-5-oxohexanoic acid.
What is the SMILES notation for 2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethylamino]-5-oxohexanoic acid?
The canonical SMILES for 2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethylamino]-5-oxohexanoic acid is CC(=O)CCC(NCCN(CCNCC(=O)O)CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethylamino]-5-oxohexanoic acid?
The InChIKey is QAQXRMRROJDINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O7/c1-10(18)2-3-11(14(23)24)16-5-7-17(9-13(21)22)6-4-15-8-12(19)20/h11,15-16H,2-9H2,1H3,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethylamino]-5-oxohexanoic acid?
2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethylamino]-5-oxohexanoic acid has a molecular weight of 347.37 g/mol, XLogP of -1.54, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethylamino]-5-oxohexanoic acid is sourced from PubChem (CID 174336280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).