2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[2-(4-ethoxyanilino)-2-oxoethyl]amino]acetic acid

C22H31N3O8 — CID 162361946

IUPAC2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[2-(4-ethoxyanilino)-2-oxoethyl]amino]acetic acid
SMILESCCOc1ccc(NC(=O)CN(CC(=O)O)[C@H]2CCCC[C@@H]2N(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C22H31N3O8/c1-2-33-16-9-7-15(8-10-16)23-19(26)11-24(12-20(27)28)17-5-3-4-6-18(17)25(13-21(29)30)14-22(31)32/h7-10,17-18H,2-6,11-14H2,1H3,(H,23,26)(H,27,28)(H,29,30)(H,31,32)/t17-,18-/m0/s1
InChIKeyJBTKMWMRLMDGJD-ROUUACIJSA-N
MW465.50 g/mol
LogP1.19
Rot. Bonds13

About 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[2-(4-ethoxyanilino)-2-oxoethyl]amino]acetic acid

2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[2-(4-ethoxyanilino)-2-oxoethyl]amino]acetic acid (PubChem CID 162361946) has the molecular formula C22H31N3O8 and a molecular weight of 465.50 g/mol. Its IUPAC name is 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[2-(4-ethoxyanilino)-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[2-(4-ethoxyanilino)-2-oxoethyl]amino]acetic acid
PubChem CID162361946
Molecular FormulaC22H31N3O8
Molecular Weight465.50 g/mol
Exact Mass465.21
IUPAC Name2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[2-(4-ethoxyanilino)-2-oxoethyl]amino]acetic acid
SMILESCCOc1ccc(NC(=O)CN(CC(=O)O)[C@H]2CCCC[C@@H]2N(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C22H31N3O8/c1-2-33-16-9-7-15(8-10-16)23-19(26)11-24(12-20(27)28)17-5-3-4-6-18(17)25(13-21(29)30)14-22(31)32/h7-10,17-18H,2-6,11-14H2,1H3,(H,23,26)(H,27,28)(H,29,30)(H,31,32)/t17-,18-/m0/s1
InChIKeyJBTKMWMRLMDGJD-ROUUACIJSA-N
XLogP1.19
TPSA156.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[2-(4-ethoxyanilino)-2-oxoethyl]amino]acetic acid with MolForge

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Related Compounds

2-[carboxymethyl-[(1S,2S)-2-[[2-(4-ethoxyanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]cyclohexyl]amino]acetic acid
CID 174196771
N-(4-ethoxyphenyl)-2-[methyl(piperidin-4-yl)amino]acetamide
CID 43607524
2-(cyclopentylamino)-N-(4-ethoxyphenyl)acetamide
CID 47107212
2-[(4-ethoxyphenyl)carbamoyl-methylamino]acetic acid
CID 43318374
3-[[2-(4-ethoxyanilino)-2-oxoethyl]-ethylamino]propanoic acid
CID 61011178
2-[cyclohexyl(methyl)amino]-N-[4-(2-ethoxyethoxy)phenyl]acetamide
CID 54817207
2-[bis(2-hydroxyethyl)amino]-N-(4-ethoxyphenyl)acetamide
CID 60686420
2-(cyclopropylamino)-N-(4-ethoxyphenyl)acetamide;hydrochloride
CID 18778020
2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]-N-(4-ethoxyphenyl)acetamide
CID 9167171
N-(4-ethoxyphenyl)-2-[2-hydroxyethyl(methyl)amino]acetamide
CID 60683543
2-[[2-[carboxymethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid
CID 171527444
N-(4-ethoxyphenyl)tricyclo[4.3.1.13,8]undecane-1-carboxamide
CID 4231601

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[2-(4-ethoxyanilino)-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[2-(4-ethoxyanilino)-2-oxoethyl]amino]acetic acid (CID 162361946) is 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[2-(4-ethoxyanilino)-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[2-(4-ethoxyanilino)-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[2-(4-ethoxyanilino)-2-oxoethyl]amino]acetic acid is CCOc1ccc(NC(=O)CN(CC(=O)O)[C@H]2CCCC[C@@H]2N(CC(=O)O)CC(=O)O)cc1.
What is the InChIKey of 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[2-(4-ethoxyanilino)-2-oxoethyl]amino]acetic acid?
The InChIKey is JBTKMWMRLMDGJD-ROUUACIJSA-N. The full InChI is InChI=1S/C22H31N3O8/c1-2-33-16-9-7-15(8-10-16)23-19(26)11-24(12-20(27)28)17-5-3-4-6-18(17)25(13-21(29)30)14-22(31)32/h7-10,17-18H,2-6,11-14H2,1H3,(H,23,26)(H,27,28)(H,29,30)(H,31,32)/t17-,18-/m0/s1.
What are the key properties of 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[2-(4-ethoxyanilino)-2-oxoethyl]amino]acetic acid?
2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[2-(4-ethoxyanilino)-2-oxoethyl]amino]acetic acid has a molecular weight of 465.50 g/mol, XLogP of 1.19, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[2-(4-ethoxyanilino)-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 162361946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).