2-[bis(carboxylatomethyl)amino]-4,4-dimethylpentanoate

C11H16NO6-3 — CID 176841247

IUPAC2-[bis(carboxylatomethyl)amino]-4,4-dimethylpentanoate
SMILESCC(C)(C)CC(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C11H19NO6/c1-11(2,3)4-7(10(17)18)12(5-8(13)14)6-9(15)16/h7H,4-6H2,1-3H3,(H,13,14)(H,15,16)(H,17,18)/p-3
InChIKeyUBLCMSJCMKFQBY-UHFFFAOYSA-K
MW258.25 g/mol
LogP-3.66
Rot. Bonds7

About 2-[bis(carboxylatomethyl)amino]-4,4-dimethylpentanoate

2-[bis(carboxylatomethyl)amino]-4,4-dimethylpentanoate (PubChem CID 176841247) has the molecular formula C11H16NO6-3 and a molecular weight of 258.25 g/mol. Its IUPAC name is 2-[bis(carboxylatomethyl)amino]-4,4-dimethylpentanoate.

Molecular Properties

Compound Name2-[bis(carboxylatomethyl)amino]-4,4-dimethylpentanoate
PubChem CID176841247
Molecular FormulaC11H16NO6-3
Molecular Weight258.25 g/mol
Exact Mass258.10
IUPAC Name2-[bis(carboxylatomethyl)amino]-4,4-dimethylpentanoate
SMILESCC(C)(C)CC(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C11H19NO6/c1-11(2,3)4-7(10(17)18)12(5-8(13)14)6-9(15)16/h7H,4-6H2,1-3H3,(H,13,14)(H,15,16)(H,17,18)/p-3
InChIKeyUBLCMSJCMKFQBY-UHFFFAOYSA-K
XLogP-3.66
TPSA123.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 5-3.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

calcium;disodium;(2S)-2-[bis(carboxylatomethyl)amino]pentanedioate
CID 139816713
(2S)-2-amino-4,4-dimethylpentanoate
CID 149433644
trisodium;2-[bis(carboxylatomethyl)amino]propanoate;hydrate
CID 70699979
disodium;2-[carboxylatomethyl(1-hydroxyethyl)amino]acetate
CID 22151994
disodium;2-[[(1S)-1-carboxy-2-hydroxyethyl]-(carboxylatomethyl)amino]acetate
CID 159253768
zinc 2-[carboxylatomethyl(ethyl)amino]-2-hydroxyacetate
CID 88633119
zinc bis(3,5,5-trimethylhexanoate)
CID 20846402
2-[2-[[1-[bis(carboxylatomethyl)amino]-3,3-dimethylbutan-2-yl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 21299850
iron(2+);iron(3+);pentakis(3,5,5-trimethylhexanoate)
CID 90474779
sodium;2-[2-[bis(carboxylatomethyl)amino]propyl-(carboxylatomethyl)amino]acetate;samarium(3+)
CID 72992136
pentasodium;2-[2-[2-[bis(carboxylatomethyl)amino]ethylamino]ethyl-(carboxylatomethyl)amino]butanedioate
CID 173131185
tetrasodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetic acid;(2S)-2-[carboxylatomethyl(carboxymethyl)amino]-5-hydroxy-5-oxopentanoate
CID 160843469

Frequently Asked Questions

What is the IUPAC name of 2-[bis(carboxylatomethyl)amino]-4,4-dimethylpentanoate?
The IUPAC name of 2-[bis(carboxylatomethyl)amino]-4,4-dimethylpentanoate (CID 176841247) is 2-[bis(carboxylatomethyl)amino]-4,4-dimethylpentanoate.
What is the SMILES notation for 2-[bis(carboxylatomethyl)amino]-4,4-dimethylpentanoate?
The canonical SMILES for 2-[bis(carboxylatomethyl)amino]-4,4-dimethylpentanoate is CC(C)(C)CC(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].
What is the InChIKey of 2-[bis(carboxylatomethyl)amino]-4,4-dimethylpentanoate?
The InChIKey is UBLCMSJCMKFQBY-UHFFFAOYSA-K. The full InChI is InChI=1S/C11H19NO6/c1-11(2,3)4-7(10(17)18)12(5-8(13)14)6-9(15)16/h7H,4-6H2,1-3H3,(H,13,14)(H,15,16)(H,17,18)/p-3.
What are the key properties of 2-[bis(carboxylatomethyl)amino]-4,4-dimethylpentanoate?
2-[bis(carboxylatomethyl)amino]-4,4-dimethylpentanoate has a molecular weight of 258.25 g/mol, XLogP of -3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(carboxylatomethyl)amino]-4,4-dimethylpentanoate is sourced from PubChem (CID 176841247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).