2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate

C14H24N2O9 — CID 2723844

IUPAC2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate
SMILESO.O=C(O)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(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/t9-,10-;/m1./s1
InChIKeyVASZYFIKPKYGNC-DHTOPLTISA-N
MW364.35 g/mol
LogP-1.58
Rot. Bonds10

About 2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate

2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate (PubChem CID 2723844) has the molecular formula C14H24N2O9 and a molecular weight of 364.35 g/mol. Its IUPAC name is 2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate.

Molecular Properties

Compound Name2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate
PubChem CID2723844
Molecular FormulaC14H24N2O9
Molecular Weight364.35 g/mol
Exact Mass364.15
IUPAC Name2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate
SMILESO.O=C(O)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(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/t9-,10-;/m1./s1
InChIKeyVASZYFIKPKYGNC-DHTOPLTISA-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

Analyze 2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate with MolForge

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Related Compounds

2-[[2-[bis(hydroperoxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
CID 23594176
2-[[(1R,2R)-2-[bis[2-(2-hydroxyethylamino)-2-oxoethyl]amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
CID 22853584
2-[carboxymethyl-[2-[2,2-dimethylpropyl(ethyl)amino]cyclohexyl]amino]acetic acid
CID 58038728
2-[2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]ethyl-(2-oxoethyl)amino]acetic acid
CID 166074882
2-[[(1R,2R)-2-[[2-[2-[[2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]cyclohexyl]-(2-oxopropyl)amino]acetic acid
CID 167678704
2-[[(1R,2R)-2-[[2-[2-[[2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetate
CID 163761702
2-[cyanomethyl(cyclopentyl)amino]acetic acid
CID 60833018
2-[[2-[carboxymethyl-[2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]cyclohexyl]-[2-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]acetic acid
CID 145143463
3-[[2-[bis(2-carboxyethyl)amino]cyclohexyl]-(2-carboxyethyl)amino]propanoic acid
CID 19806436
tetrasodium;2-[[2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetate
CID 10455576
2-[ethyl-(2-methylcyclohexyl)amino]acetic acid
CID 65063082
2-[carboxymethyl-[(1R,2R)-2-(2,6-dioxomorpholin-4-yl)cyclohexyl]amino]acetic acid
CID 54128494

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate?
The IUPAC name of 2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate (CID 2723844) is 2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate.
What is the SMILES notation for 2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate?
The canonical SMILES for 2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate is O.O=C(O)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate?
The InChIKey is VASZYFIKPKYGNC-DHTOPLTISA-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/t9-,10-;/m1./s1.
What are the key properties of 2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate?
2-[[(1R,2R)-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-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate is sourced from PubChem (CID 2723844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).