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

C16H29N3O9 — CID 164569892

IUPAC2-[2-[2-[bis(carboxymethyl)amino]ethyl-(2-oxoethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane
SMILESCC.O=CCN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
InChIInChI=1S/C14H23N3O9.C2H6/c18-6-5-15(1-3-16(7-11(19)20)8-12(21)22)2-4-17(9-13(23)24)10-14(25)26;1-2/h6H,1-5,7-10H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26);1-2H3
InChIKeyRLRVXGSQUGLOCA-UHFFFAOYSA-N
MW407.42 g/mol
LogP-1.54
Rot. Bonds16

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

2-[2-[2-[bis(carboxymethyl)amino]ethyl-(2-oxoethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane (PubChem CID 164569892) has the molecular formula C16H29N3O9 and a molecular weight of 407.42 g/mol. Its IUPAC name is 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(2-oxoethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane.

Molecular Properties

Compound Name2-[2-[2-[bis(carboxymethyl)amino]ethyl-(2-oxoethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane
PubChem CID164569892
Molecular FormulaC16H29N3O9
Molecular Weight407.42 g/mol
Exact Mass407.19
IUPAC Name2-[2-[2-[bis(carboxymethyl)amino]ethyl-(2-oxoethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane
SMILESCC.O=CCN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
InChIInChI=1S/C14H23N3O9.C2H6/c18-6-5-15(1-3-16(7-11(19)20)8-12(21)22)2-4-17(9-13(23)24)10-14(25)26;1-2/h6H,1-5,7-10H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26);1-2H3
InChIKeyRLRVXGSQUGLOCA-UHFFFAOYSA-N
XLogP-1.54
TPSA175.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 5-1.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[carboxymethyl(2-oxoethyl)amino]ethyl-(2-oxoethyl)amino]acetic acid
CID 57165525
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[ethyl(2-oxoethyl)amino]ethyl]amino]acetic acid;ethane
CID 144635961
2-[2-[carboxymethyl(2-oxoethyl)amino]ethyl-[2-[2-oxoethyl(2-oxopropyl)amino]ethyl]amino]acetic acid;ethane;propane
CID 171546032
2-[2-[2-[2-[bis(2-oxoethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid
CID 145210953
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
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
2-[2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]ethyl-(2-oxoethyl)amino]acetic acid
CID 166074882
azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrate
CID 173118164

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(2-oxoethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane?
The IUPAC name of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(2-oxoethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane (CID 164569892) is 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(2-oxoethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane.
What is the SMILES notation for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(2-oxoethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane?
The canonical SMILES for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(2-oxoethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane is CC.O=CCN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(2-oxoethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane?
The InChIKey is RLRVXGSQUGLOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O9.C2H6/c18-6-5-15(1-3-16(7-11(19)20)8-12(21)22)2-4-17(9-13(23)24)10-14(25)26;1-2/h6H,1-5,7-10H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26);1-2H3.
What are the key properties of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(2-oxoethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane?
2-[2-[2-[bis(carboxymethyl)amino]ethyl-(2-oxoethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane has a molecular weight of 407.42 g/mol, XLogP of -1.54, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(2-oxoethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane is sourced from PubChem (CID 164569892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).