2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hexanedioic acid

C16H26N2O12 — CID 88599589

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hexanedioic acid
SMILESO=C(O)CCCCC(=O)O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C10H16N2O8.C6H10O4/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;7-5(8)3-1-2-4-6(9)10/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1-4H2,(H,7,8)(H,9,10)
InChIKeyBYOAVQCQJDTNEA-UHFFFAOYSA-N
MW438.39 g/mol
LogP-1.36
Rot. Bonds16

About 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hexanedioic acid

2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hexanedioic acid (PubChem CID 88599589) has the molecular formula C16H26N2O12 and a molecular weight of 438.39 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hexanedioic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hexanedioic acid
PubChem CID88599589
Molecular FormulaC16H26N2O12
Molecular Weight438.39 g/mol
Exact Mass438.15
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hexanedioic acid
SMILESO=C(O)CCCCC(=O)O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C10H16N2O8.C6H10O4/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;7-5(8)3-1-2-4-6(9)10/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1-4H2,(H,7,8)(H,9,10)
InChIKeyBYOAVQCQJDTNEA-UHFFFAOYSA-N
XLogP-1.36
TPSA230.28 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.39
LogP ≤ 5-1.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[bis(carboxymethyl)amino]pentanoic acid
CID 23422745
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;icosakis(pentanoic acid)
CID 173206314
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl]amino]acetic acid;molecular hydrogen
CID 160537097
CID 176507832
CID 176507832
dilithium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 10149598
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;chromium(2+)
CID 21278558
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;yttrium(3+)
CID 23618997
CID 131881711
CID 131881711
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;palladium
CID 87646403
azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrogen peroxide
CID 118382822
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;formaldehyde
CID 87841123
azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;carbonic acid
CID 173083279

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hexanedioic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hexanedioic acid (CID 88599589) is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hexanedioic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hexanedioic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hexanedioic acid is O=C(O)CCCCC(=O)O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hexanedioic acid?
The InChIKey is BYOAVQCQJDTNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O8.C6H10O4/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;7-5(8)3-1-2-4-6(9)10/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1-4H2,(H,7,8)(H,9,10).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hexanedioic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hexanedioic acid has a molecular weight of 438.39 g/mol, XLogP of -1.36, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hexanedioic acid is sourced from PubChem (CID 88599589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).