2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;3,3-bis(carboxymethyl)hexanedioic acid

C20H30N2O16 — CID 87184598

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;3,3-bis(carboxymethyl)hexanedioic acid
SMILESO=C(O)CCC(CC(=O)O)(CC(=O)O)CC(=O)O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C10H16N2O8.C10H14O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;11-6(12)1-2-10(3-7(13)14,4-8(15)16)5-9(17)18/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1-5H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKeyNMGZZOKZUFDMQY-UHFFFAOYSA-N
MW554.46 g/mol
LogP-1.81
Rot. Bonds20

About 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;3,3-bis(carboxymethyl)hexanedioic acid

2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;3,3-bis(carboxymethyl)hexanedioic acid (PubChem CID 87184598) has the molecular formula C20H30N2O16 and a molecular weight of 554.46 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;3,3-bis(carboxymethyl)hexanedioic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;3,3-bis(carboxymethyl)hexanedioic acid
PubChem CID87184598
Molecular FormulaC20H30N2O16
Molecular Weight554.46 g/mol
Exact Mass554.16
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;3,3-bis(carboxymethyl)hexanedioic acid
SMILESO=C(O)CCC(CC(=O)O)(CC(=O)O)CC(=O)O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C10H16N2O8.C10H14O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;11-6(12)1-2-10(3-7(13)14,4-8(15)16)5-9(17)18/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1-5H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKeyNMGZZOKZUFDMQY-UHFFFAOYSA-N
XLogP-1.81
TPSA304.88 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.46
LogP ≤ 5-1.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;3,3-bis(carboxymethyl)hexanedioic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;3,3-bis(carboxymethyl)hexanedioic acid (CID 87184598) is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;3,3-bis(carboxymethyl)hexanedioic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;3,3-bis(carboxymethyl)hexanedioic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;3,3-bis(carboxymethyl)hexanedioic acid is O=C(O)CCC(CC(=O)O)(CC(=O)O)CC(=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;3,3-bis(carboxymethyl)hexanedioic acid?
The InChIKey is NMGZZOKZUFDMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O8.C10H14O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;11-6(12)1-2-10(3-7(13)14,4-8(15)16)5-9(17)18/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1-5H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;3,3-bis(carboxymethyl)hexanedioic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;3,3-bis(carboxymethyl)hexanedioic acid has a molecular weight of 554.46 g/mol, XLogP of -1.81, 20 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;3,3-bis(carboxymethyl)hexanedioic acid is sourced from PubChem (CID 87184598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).