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

C22H33N3O7 — CID 174196771

IUPAC2-[carboxymethyl-[(1S,2S)-2-[[2-(4-ethoxyanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]cyclohexyl]amino]acetic acid
SMILESCCOc1ccc(NC(=O)CN(CCO)[C@H]2CCCC[C@@H]2N(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C22H33N3O7/c1-2-32-17-9-7-16(8-10-17)23-20(27)13-24(11-12-26)18-5-3-4-6-19(18)25(14-21(28)29)15-22(30)31/h7-10,18-19,26H,2-6,11-15H2,1H3,(H,23,27)(H,28,29)(H,30,31)/t18-,19-/m0/s1
InChIKeyQTVAAUMNEQEGTG-OALUTQOASA-N
MW451.52 g/mol
LogP1.10
Rot. Bonds13

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

2-[carboxymethyl-[(1S,2S)-2-[[2-(4-ethoxyanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]cyclohexyl]amino]acetic acid (PubChem CID 174196771) has the molecular formula C22H33N3O7 and a molecular weight of 451.52 g/mol. Its IUPAC name is 2-[carboxymethyl-[(1S,2S)-2-[[2-(4-ethoxyanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]cyclohexyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[(1S,2S)-2-[[2-(4-ethoxyanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]cyclohexyl]amino]acetic acid
PubChem CID174196771
Molecular FormulaC22H33N3O7
Molecular Weight451.52 g/mol
Exact Mass451.23
IUPAC Name2-[carboxymethyl-[(1S,2S)-2-[[2-(4-ethoxyanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]cyclohexyl]amino]acetic acid
SMILESCCOc1ccc(NC(=O)CN(CCO)[C@H]2CCCC[C@@H]2N(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C22H33N3O7/c1-2-32-17-9-7-16(8-10-17)23-20(27)13-24(11-12-26)18-5-3-4-6-19(18)25(14-21(28)29)15-22(30)31/h7-10,18-19,26H,2-6,11-15H2,1H3,(H,23,27)(H,28,29)(H,30,31)/t18-,19-/m0/s1
InChIKeyQTVAAUMNEQEGTG-OALUTQOASA-N
XLogP1.10
TPSA139.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[2-(4-ethoxyanilino)-2-oxoethyl]amino]acetic acid
CID 162361946
2-[bis(2-hydroxyethyl)amino]-N-(4-ethoxyphenyl)acetamide
CID 60686420
N-(4-ethoxyphenyl)-2-[2-hydroxyethyl(methyl)amino]acetamide
CID 60683543
2-[cyclopentyl(2-hydroxyethyl)amino]-N-(4-methoxyphenyl)acetamide
CID 60911412
3-[[2-(4-ethoxyanilino)-2-oxoethyl]-ethylamino]propanoic acid
CID 61011178
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
N-(4-bromophenyl)-2-[cyclopentyl(2-hydroxyethyl)amino]acetamide
CID 60911559
2-[cyclopropyl(2-hydroxyethyl)amino]-N-(4-methylphenyl)acetamide
CID 60509867
2-[[2-(4-ethoxyanilino)-2-oxoethyl]-(2-phenylethyl)amino]-N-(4-ethoxyphenyl)acetamide
CID 5042527
2-[cyclohexyl(methyl)amino]-N-[4-(2-ethoxyethoxy)phenyl]acetamide
CID 54817207

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[(1S,2S)-2-[[2-(4-ethoxyanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]cyclohexyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[(1S,2S)-2-[[2-(4-ethoxyanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]cyclohexyl]amino]acetic acid (CID 174196771) is 2-[carboxymethyl-[(1S,2S)-2-[[2-(4-ethoxyanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]cyclohexyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[(1S,2S)-2-[[2-(4-ethoxyanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]cyclohexyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[(1S,2S)-2-[[2-(4-ethoxyanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]cyclohexyl]amino]acetic acid is CCOc1ccc(NC(=O)CN(CCO)[C@H]2CCCC[C@@H]2N(CC(=O)O)CC(=O)O)cc1.
What is the InChIKey of 2-[carboxymethyl-[(1S,2S)-2-[[2-(4-ethoxyanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]cyclohexyl]amino]acetic acid?
The InChIKey is QTVAAUMNEQEGTG-OALUTQOASA-N. The full InChI is InChI=1S/C22H33N3O7/c1-2-32-17-9-7-16(8-10-17)23-20(27)13-24(11-12-26)18-5-3-4-6-19(18)25(14-21(28)29)15-22(30)31/h7-10,18-19,26H,2-6,11-15H2,1H3,(H,23,27)(H,28,29)(H,30,31)/t18-,19-/m0/s1.
What are the key properties of 2-[carboxymethyl-[(1S,2S)-2-[[2-(4-ethoxyanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]cyclohexyl]amino]acetic acid?
2-[carboxymethyl-[(1S,2S)-2-[[2-(4-ethoxyanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]cyclohexyl]amino]acetic acid has a molecular weight of 451.52 g/mol, XLogP of 1.10, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[(1S,2S)-2-[[2-(4-ethoxyanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]cyclohexyl]amino]acetic acid is sourced from PubChem (CID 174196771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).