2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[[2-[bis(carboxymethyl)amino]-4-hydroxybutyl]amino]acetic acid

C20H34N4O15 — CID 87587402

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[[2-[bis(carboxymethyl)amino]-4-hydroxybutyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C(O)CNCC(CCO)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C10H16N2O8.C10H18N2O7/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;13-2-1-7(3-11-4-8(14)15)12(5-9(16)17)6-10(18)19/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);7,11,13H,1-6H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyRXRMWXFINUCSOA-UHFFFAOYSA-N
MW570.51 g/mol
LogP-4.19
Rot. Bonds22

About 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[[2-[bis(carboxymethyl)amino]-4-hydroxybutyl]amino]acetic acid

2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[[2-[bis(carboxymethyl)amino]-4-hydroxybutyl]amino]acetic acid (PubChem CID 87587402) has the molecular formula C20H34N4O15 and a molecular weight of 570.51 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[[2-[bis(carboxymethyl)amino]-4-hydroxybutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[[2-[bis(carboxymethyl)amino]-4-hydroxybutyl]amino]acetic acid
PubChem CID87587402
Molecular FormulaC20H34N4O15
Molecular Weight570.51 g/mol
Exact Mass570.20
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[[2-[bis(carboxymethyl)amino]-4-hydroxybutyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C(O)CNCC(CCO)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C10H16N2O8.C10H18N2O7/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;13-2-1-7(3-11-4-8(14)15)12(5-9(16)17)6-10(18)19/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);7,11,13H,1-6H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyRXRMWXFINUCSOA-UHFFFAOYSA-N
XLogP-4.19
TPSA303.08 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500570.51
LogP ≤ 5-4.19
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

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Related Compounds

2-[2-[bis(carboxymethyl)amino]ethylamino]acetic acid;copper
CID 155766345
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-5-methylhexyl]amino]acetic acid
CID 134372222
hexasodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetic acid;hydride
CID 173154313
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
calcium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride;dihydrate
CID 173117550
magnesium;dipotassium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride
CID 173129288
CID 176507832
CID 176507832
magnesium;disodium;bis(2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid);hydride
CID 173152374
azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrogen peroxide
CID 118382822
CID 131881711
CID 131881711
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;yttrium(3+)
CID 23618997
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;chromium(2+)
CID 21278558

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[[2-[bis(carboxymethyl)amino]-4-hydroxybutyl]amino]acetic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[[2-[bis(carboxymethyl)amino]-4-hydroxybutyl]amino]acetic acid (CID 87587402) is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[[2-[bis(carboxymethyl)amino]-4-hydroxybutyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[[2-[bis(carboxymethyl)amino]-4-hydroxybutyl]amino]acetic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[[2-[bis(carboxymethyl)amino]-4-hydroxybutyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C(O)CNCC(CCO)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[[2-[bis(carboxymethyl)amino]-4-hydroxybutyl]amino]acetic acid?
The InChIKey is RXRMWXFINUCSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O8.C10H18N2O7/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;13-2-1-7(3-11-4-8(14)15)12(5-9(16)17)6-10(18)19/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);7,11,13H,1-6H2,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[[2-[bis(carboxymethyl)amino]-4-hydroxybutyl]amino]acetic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[[2-[bis(carboxymethyl)amino]-4-hydroxybutyl]amino]acetic acid has a molecular weight of 570.51 g/mol, XLogP of -4.19, 22 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[[2-[bis(carboxymethyl)amino]-4-hydroxybutyl]amino]acetic acid is sourced from PubChem (CID 87587402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).