2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate

C14H24N2O9 — CID 18674933

IUPAC2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate
SMILESO.O=C(O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O
InChIInChI=1S/C14H22N2O8.H2O/c17-11(18)5-15(6-12(19)20)9-3-1-2-4-10(9)16(7-13(21)22)8-14(23)24;/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24);1H2
InChIKeyVASZYFIKPKYGNC-UHFFFAOYSA-N
MW364.35 g/mol
LogP-1.58
Rot. Bonds10

About 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate

2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate (PubChem CID 18674933) has the molecular formula C14H24N2O9 and a molecular weight of 364.35 g/mol. Its IUPAC name is 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate.

Molecular Properties

Compound Name2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate
PubChem CID18674933
Molecular FormulaC14H24N2O9
Molecular Weight364.35 g/mol
Exact Mass364.15
IUPAC Name2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate
SMILESO.O=C(O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O
InChIInChI=1S/C14H22N2O8.H2O/c17-11(18)5-15(6-12(19)20)9-3-1-2-4-10(9)16(7-13(21)22)8-14(23)24;/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24);1H2
InChIKeyVASZYFIKPKYGNC-UHFFFAOYSA-N
XLogP-1.58
TPSA187.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 5-1.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1,2-Diaminocyclohexane-N,N,N',N'-tetraacetic acid
CID 10213
trans-1,2-Diaminocyclohexane-N,N,N',N'-tetraacetic acid
CID 2723845
Glycine, N,N'-1,2-cyclohexanediylbis[N-(carboxymethyl)-, sodium salt (1:2)
CID 24230
Hexamethylenediaminetetraacetic acid
CID 74209
Cyclohexane-1,2-diamine-N,N,N',N'-tetraacetic acid monohydrate, trans-
CID 2723844
Glycine, N,N'-cyclohexanediylbis(N-(carboxymethyl)-, calcium sodium salt (1:1:2)
CID 168995
glycine, n,n'-1,2-cyclohexanediylbis(n-(carboxymethyl)-, trisodium salt
CID 56842610
Disodium 2,2'-({2-[bis(carboxymethyl)amino]cyclohexyl}azanediyl)diacetate
CID 138400121
2-[2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 44345186
2-[Carboxymethyl-[2-(2,6-dioxomorpholin-4-yl)cyclohexyl]amino]acetic acid
CID 384587
trans-((N,N'-Cyclohexane-1,2-diylbis(N-(carboxymethyl)glycinato))(4-)-N,N',O,O',ON,ON')cuprate(2-)
CID 88011
Glycine, N,N'-1,2-cyclohexanediylbis(N-(carboxymethyl)-, magnesium sodium salt (1:1:2)
CID 113230

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate?
The IUPAC name of 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate (CID 18674933) is 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate.
What is the SMILES notation for 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate?
The canonical SMILES for 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate is O.O=C(O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate?
The InChIKey is VASZYFIKPKYGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O8.H2O/c17-11(18)5-15(6-12(19)20)9-3-1-2-4-10(9)16(7-13(21)22)8-14(23)24;/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24);1H2.
What are the key properties of 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate?
2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate has a molecular weight of 364.35 g/mol, XLogP of -1.58, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate is sourced from PubChem (CID 18674933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).