2-[2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]ethyl-(2-oxoethyl)amino]acetic acid

C18H29N3O9 — CID 166074882

IUPAC2-[2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]ethyl-(2-oxoethyl)amino]acetic acid
SMILESO=CCN(CCN(CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C18H29N3O9/c22-8-7-19(9-15(23)24)5-6-20(10-16(25)26)13-3-1-2-4-14(13)21(11-17(27)28)12-18(29)30/h8,13-14H,1-7,9-12H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)/t13-,14-/m0/s1
InChIKeyNPNUYQAPUPZNJZ-KBPBESRZSA-N
MW431.44 g/mol
LogP-1.26
Rot. Bonds15

About 2-[2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]ethyl-(2-oxoethyl)amino]acetic acid

2-[2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]ethyl-(2-oxoethyl)amino]acetic acid (PubChem CID 166074882) has the molecular formula C18H29N3O9 and a molecular weight of 431.44 g/mol. Its IUPAC name is 2-[2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]ethyl-(2-oxoethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]ethyl-(2-oxoethyl)amino]acetic acid
PubChem CID166074882
Molecular FormulaC18H29N3O9
Molecular Weight431.44 g/mol
Exact Mass431.19
IUPAC Name2-[2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]ethyl-(2-oxoethyl)amino]acetic acid
SMILESO=CCN(CCN(CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C18H29N3O9/c22-8-7-19(9-15(23)24)5-6-20(10-16(25)26)13-3-1-2-4-14(13)21(11-17(27)28)12-18(29)30/h8,13-14H,1-7,9-12H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)/t13-,14-/m0/s1
InChIKeyNPNUYQAPUPZNJZ-KBPBESRZSA-N
XLogP-1.26
TPSA175.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 5-1.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]ethyl-(2-oxoethyl)amino]acetic acid with MolForge

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Related Compounds

2-[2-[carboxymethyl(2-oxoethyl)amino]ethyl-(2-oxoethyl)amino]acetic acid
CID 57165525
2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate
CID 2723844
2-[2-[2-[bis(carboxymethyl)amino]ethyl-(2-oxoethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane
CID 164569892
2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[(1S,2S)-2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]cyclohexyl]amino]acetic acid
CID 132504331
2-[[2-[bis(hydroperoxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
CID 23594176
2-[2-[carboxymethyl(2-oxoethyl)amino]ethyl-[2-[2-oxoethyl(2-oxopropyl)amino]ethyl]amino]acetic acid;ethane;propane
CID 171546032
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[ethyl(2-oxoethyl)amino]ethyl]amino]acetic acid;ethane
CID 144635961
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-[[(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
3-[[2-[bis(2-carboxyethyl)amino]cyclohexyl]-(2-carboxyethyl)amino]propanoic acid
CID 19806436
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]ethyl-(2-oxoethyl)amino]acetic acid?
The IUPAC name of 2-[2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]ethyl-(2-oxoethyl)amino]acetic acid (CID 166074882) is 2-[2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]ethyl-(2-oxoethyl)amino]acetic acid.
What is the SMILES notation for 2-[2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]ethyl-(2-oxoethyl)amino]acetic acid?
The canonical SMILES for 2-[2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]ethyl-(2-oxoethyl)amino]acetic acid is O=CCN(CCN(CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]ethyl-(2-oxoethyl)amino]acetic acid?
The InChIKey is NPNUYQAPUPZNJZ-KBPBESRZSA-N. The full InChI is InChI=1S/C18H29N3O9/c22-8-7-19(9-15(23)24)5-6-20(10-16(25)26)13-3-1-2-4-14(13)21(11-17(27)28)12-18(29)30/h8,13-14H,1-7,9-12H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)/t13-,14-/m0/s1.
What are the key properties of 2-[2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]ethyl-(2-oxoethyl)amino]acetic acid?
2-[2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]ethyl-(2-oxoethyl)amino]acetic acid has a molecular weight of 431.44 g/mol, XLogP of -1.26, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]ethyl-(2-oxoethyl)amino]acetic acid is sourced from PubChem (CID 166074882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).