2-[2-[[1-[bis(carboxylatomethyl)amino]-3,3-dimethylbutan-2-yl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate

C18H26N3O10-5 — CID 21299850

IUPAC2-[2-[[1-[bis(carboxylatomethyl)amino]-3,3-dimethylbutan-2-yl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
SMILESCC(C)(C)C(CN(CC(=O)[O-])CC(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C18H31N3O10/c1-18(2,3)12(6-20(9-15(26)27)10-16(28)29)21(11-17(30)31)5-4-19(7-13(22)23)8-14(24)25/h12H,4-11H2,1-3H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)/p-5
InChIKeySRBHVDRZLZSOQS-UHFFFAOYSA-I
MW444.42 g/mol
LogP-7.94
Rot. Bonds16

About 2-[2-[[1-[bis(carboxylatomethyl)amino]-3,3-dimethylbutan-2-yl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate

2-[2-[[1-[bis(carboxylatomethyl)amino]-3,3-dimethylbutan-2-yl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate (PubChem CID 21299850) has the molecular formula C18H26N3O10-5 and a molecular weight of 444.42 g/mol. Its IUPAC name is 2-[2-[[1-[bis(carboxylatomethyl)amino]-3,3-dimethylbutan-2-yl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate.

Molecular Properties

Compound Name2-[2-[[1-[bis(carboxylatomethyl)amino]-3,3-dimethylbutan-2-yl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
PubChem CID21299850
Molecular FormulaC18H26N3O10-5
Molecular Weight444.42 g/mol
Exact Mass444.16
IUPAC Name2-[2-[[1-[bis(carboxylatomethyl)amino]-3,3-dimethylbutan-2-yl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
SMILESCC(C)(C)C(CN(CC(=O)[O-])CC(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C18H31N3O10/c1-18(2,3)12(6-20(9-15(26)27)10-16(28)29)21(11-17(30)31)5-4-19(7-13(22)23)8-14(24)25/h12H,4-11H2,1-3H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)/p-5
InChIKeySRBHVDRZLZSOQS-UHFFFAOYSA-I
XLogP-7.94
TPSA210.37 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.42
LogP ≤ 5-7.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 2-[2-[[1-[bis(carboxylatomethyl)amino]-3,3-dimethylbutan-2-yl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate with MolForge

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Related Compounds

pentaazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;acetate
CID 18790990
2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis(tetramethylazanium)
CID 22338696
tris(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate);tetrakis(gold(3+))
CID 173205311
tetracalcium bis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate)
CID 157417440
2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;palladium
CID 15436232
heptasodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 23616700
triazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 139597842
pentakis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate);tetrakis(vanadium)
CID 173065656
potassium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron(3+)
CID 172907632
azanium;copper;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 172642988
copper;dipotassium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 138756764
magnesium;sodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 21123918

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-[bis(carboxylatomethyl)amino]-3,3-dimethylbutan-2-yl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate?
The IUPAC name of 2-[2-[[1-[bis(carboxylatomethyl)amino]-3,3-dimethylbutan-2-yl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate (CID 21299850) is 2-[2-[[1-[bis(carboxylatomethyl)amino]-3,3-dimethylbutan-2-yl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate.
What is the SMILES notation for 2-[2-[[1-[bis(carboxylatomethyl)amino]-3,3-dimethylbutan-2-yl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate?
The canonical SMILES for 2-[2-[[1-[bis(carboxylatomethyl)amino]-3,3-dimethylbutan-2-yl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate is CC(C)(C)C(CN(CC(=O)[O-])CC(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].
What is the InChIKey of 2-[2-[[1-[bis(carboxylatomethyl)amino]-3,3-dimethylbutan-2-yl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate?
The InChIKey is SRBHVDRZLZSOQS-UHFFFAOYSA-I. The full InChI is InChI=1S/C18H31N3O10/c1-18(2,3)12(6-20(9-15(26)27)10-16(28)29)21(11-17(30)31)5-4-19(7-13(22)23)8-14(24)25/h12H,4-11H2,1-3H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)/p-5.
What are the key properties of 2-[2-[[1-[bis(carboxylatomethyl)amino]-3,3-dimethylbutan-2-yl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate?
2-[2-[[1-[bis(carboxylatomethyl)amino]-3,3-dimethylbutan-2-yl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate has a molecular weight of 444.42 g/mol, XLogP of -7.94, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-[bis(carboxylatomethyl)amino]-3,3-dimethylbutan-2-yl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate is sourced from PubChem (CID 21299850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).