3-[[2-[bis(2-carboxyethyl)amino]cyclohexyl]-(2-carboxyethyl)amino]propanoic acid

C18H30N2O8 — CID 19806436

IUPAC3-[[2-[bis(2-carboxyethyl)amino]cyclohexyl]-(2-carboxyethyl)amino]propanoic acid
SMILESO=C(O)CCN(CCC(=O)O)C1CCCCC1N(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C18H30N2O8/c21-15(22)5-9-19(10-6-16(23)24)13-3-1-2-4-14(13)20(11-7-17(25)26)12-8-18(27)28/h13-14H,1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyIGBLJXZKUJYCKW-UHFFFAOYSA-N
MW402.44 g/mol
LogP0.80
Rot. Bonds14

About 3-[[2-[bis(2-carboxyethyl)amino]cyclohexyl]-(2-carboxyethyl)amino]propanoic acid

3-[[2-[bis(2-carboxyethyl)amino]cyclohexyl]-(2-carboxyethyl)amino]propanoic acid (PubChem CID 19806436) has the molecular formula C18H30N2O8 and a molecular weight of 402.44 g/mol. Its IUPAC name is 3-[[2-[bis(2-carboxyethyl)amino]cyclohexyl]-(2-carboxyethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[bis(2-carboxyethyl)amino]cyclohexyl]-(2-carboxyethyl)amino]propanoic acid
PubChem CID19806436
Molecular FormulaC18H30N2O8
Molecular Weight402.44 g/mol
Exact Mass402.20
IUPAC Name3-[[2-[bis(2-carboxyethyl)amino]cyclohexyl]-(2-carboxyethyl)amino]propanoic acid
SMILESO=C(O)CCN(CCC(=O)O)C1CCCCC1N(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C18H30N2O8/c21-15(22)5-9-19(10-6-16(23)24)13-3-1-2-4-14(13)20(11-7-17(25)26)12-8-18(27)28/h13-14H,1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyIGBLJXZKUJYCKW-UHFFFAOYSA-N
XLogP0.80
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[ethyl-(2-hydroxycyclopentyl)amino]propanoic acid
CID 61011037
2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate
CID 2723844
3-[(2-amino-2-oxoethyl)-(2-methylcyclohexyl)amino]propanoic acid
CID 82326771
4-[2-carboxyethyl(cyclohexyl)amino]butanoic acid
CID 82330575
3-[cyclohexyl(2-oxopropyl)amino]propanoic acid
CID 82329101
3-[cycloheptyl(3-hydroxypropyl)amino]propanoic acid
CID 82330129
3-[cyclopentyl(2-methylprop-2-enyl)amino]propanoic acid
CID 82329735
3-[cyanomethyl(cycloheptyl)amino]propanoic acid
CID 82328498
3-[cyclohexyl(prop-2-enyl)amino]propanoic acid
CID 82327969
3-[cyclooctyl-[3-(dimethylamino)propyl]amino]propanoic acid
CID 82330378
3-[cyclohexyl(3-methylbutyl)amino]propanoic acid
CID 82328845
3-[cyclododecyl(methyl)amino]propanoic acid
CID 65063573

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[bis(2-carboxyethyl)amino]cyclohexyl]-(2-carboxyethyl)amino]propanoic acid?
The IUPAC name of 3-[[2-[bis(2-carboxyethyl)amino]cyclohexyl]-(2-carboxyethyl)amino]propanoic acid (CID 19806436) is 3-[[2-[bis(2-carboxyethyl)amino]cyclohexyl]-(2-carboxyethyl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-[bis(2-carboxyethyl)amino]cyclohexyl]-(2-carboxyethyl)amino]propanoic acid?
The canonical SMILES for 3-[[2-[bis(2-carboxyethyl)amino]cyclohexyl]-(2-carboxyethyl)amino]propanoic acid is O=C(O)CCN(CCC(=O)O)C1CCCCC1N(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 3-[[2-[bis(2-carboxyethyl)amino]cyclohexyl]-(2-carboxyethyl)amino]propanoic acid?
The InChIKey is IGBLJXZKUJYCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O8/c21-15(22)5-9-19(10-6-16(23)24)13-3-1-2-4-14(13)20(11-7-17(25)26)12-8-18(27)28/h13-14H,1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 3-[[2-[bis(2-carboxyethyl)amino]cyclohexyl]-(2-carboxyethyl)amino]propanoic acid?
3-[[2-[bis(2-carboxyethyl)amino]cyclohexyl]-(2-carboxyethyl)amino]propanoic acid has a molecular weight of 402.44 g/mol, XLogP of 0.80, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[bis(2-carboxyethyl)amino]cyclohexyl]-(2-carboxyethyl)amino]propanoic acid is sourced from PubChem (CID 19806436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).