chempirical

Rel-N,N′-(1R,2R)-1,2-cyclohexanediylbis[N-(carboxymethyl)glycine hydrate (1:1)

C14H24N2O9CAS 125572-95-4364.35 g/mol

Open in Covalent MOL file
H2OOOHNOHONOHOOHO
Carboxylic acidTertiary amine

Properties

Molecular formula
C14H24N2O9
Molar mass
364.35 g/mol
Exact mass
364.1482 Da
logP
-1.58Crippen estimate
Polar surface area
187.2 Ų
H-bond donors / acceptors
4 / 6
Rotatable bonds
10
Stereocentres
S, Sin SMILES atom order

Identifiers

CAS number
125572-95-4
SMILES
O.O=C(O)CN(CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O
InChIKey
VASZYFIKPKYGNC-RQOWPVKJNA-N
InChI
InChI=1/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-;/s2

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Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names
  • Glycine, N,N′-(1R,2R)-1,2-cyclohexanediylbis[N-(carboxymethyl)-, hydrate (1:1), rel-
  • Glycine, N,N′-(1R,2R)-1,2-cyclohexanediylbis[N-(carboxymethyl)-, monohydrate, rel-
  • Glycine, N,N′-1,2-cyclohexanediylbis[N-(carboxymethyl)-, monohydrate, trans-(±)-
  • trans-1,2-Diaminocyclohexane-N,N,N′,N′-tetraacetic acid monohydrate

Work with Rel-N,N′-(1R,2R)-1,2-cyclohexanediylbis[N-(carboxymethyl)glycine hydrate (1:1)

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

trans-1,2-Diaminocyclohexane-N,N,N′,N′-tetraacetic acid13291-61-788 % similar 1,2-Diaminocyclohexane-N,N,N′,N′-tetraacetic acid482-54-288 % similar N-(5-Amino-1-carboxypentyl)iminodiacetic acid113231-05-350 % similar Nitrilotriacetic acid139-13-943 % similar Cyclopentaneacetic acid1123-00-842 % similar Pdta1939-36-242 % similar N,N′-[(1S)-1-Methyl-1,2-ethanediyl]bis[N-(carboxymethyl)glycine]15250-41-642 % similar 1,2-Diaminopropane-N,N,N′,N′-tetraacetic acid4408-81-542 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Glycine, N,N′-trans-1,2-cyclohexanediylbis[N-(carboxymethyl)-, hydrate123333-90-4

Elsewhere

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