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

C18H28N6O12 — CID 70307864

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;bis(piperazine-2,3-dione)
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C1NCCNC1=O.O=C1NCCNC1=O
InChIInChI=1S/C10H16N2O8.2C4H6N2O2/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;2*7-3-4(8)6-2-1-5-3/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);2*1-2H2,(H,5,7)(H,6,8)
InChIKeyHKVCDNLJCZWLNC-UHFFFAOYSA-N
MW520.45 g/mol
LogP-5.61
Rot. Bonds11

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

2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;bis(piperazine-2,3-dione) (PubChem CID 70307864) has the molecular formula C18H28N6O12 and a molecular weight of 520.45 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;bis(piperazine-2,3-dione).

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;bis(piperazine-2,3-dione)
PubChem CID70307864
Molecular FormulaC18H28N6O12
Molecular Weight520.45 g/mol
Exact Mass520.18
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;bis(piperazine-2,3-dione)
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C1NCCNC1=O.O=C1NCCNC1=O
InChIInChI=1S/C10H16N2O8.2C4H6N2O2/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;2*7-3-4(8)6-2-1-5-3/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);2*1-2H2,(H,5,7)(H,6,8)
InChIKeyHKVCDNLJCZWLNC-UHFFFAOYSA-N
XLogP-5.61
TPSA272.08 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.45
LogP ≤ 5-5.61
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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;chromium(2+)
CID 21278558
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;yttrium(3+)
CID 23618997
dilithium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 10149598
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;lanthanum(3+)
CID 10230281
diazanium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;dibromide
CID 172753186
Ca-DTPA
CID 86735184
lithium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrate
CID 56942126
Pentasodium (carboxymethylimino)bis(ethylene-nitrilo)tetraacetic acid
CID 131710950
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;iron;manganese
CID 170943983

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;bis(piperazine-2,3-dione)?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;bis(piperazine-2,3-dione) (CID 70307864) is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;bis(piperazine-2,3-dione).
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;bis(piperazine-2,3-dione)?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;bis(piperazine-2,3-dione) is O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C1NCCNC1=O.O=C1NCCNC1=O.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;bis(piperazine-2,3-dione)?
The InChIKey is HKVCDNLJCZWLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O8.2C4H6N2O2/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;2*7-3-4(8)6-2-1-5-3/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);2*1-2H2,(H,5,7)(H,6,8).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;bis(piperazine-2,3-dione)?
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;bis(piperazine-2,3-dione) has a molecular weight of 520.45 g/mol, XLogP of -5.61, 11 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;bis(piperazine-2,3-dione) is sourced from PubChem (CID 70307864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).