(2R)-2-[[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-methylamino]propanoic acid

C20H28N2O6 — CID 100641368

IUPAC(2R)-2-[[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-methylamino]propanoic acid
SMILESCCOc1cc(C(=O)N(C)[C@H](C)C(=O)O)ccc1OCC(=O)N1CCCCC1
InChIInChI=1S/C20H28N2O6/c1-4-27-17-12-15(19(24)21(3)14(2)20(25)26)8-9-16(17)28-13-18(23)22-10-6-5-7-11-22/h8-9,12,14H,4-7,10-11,13H2,1-3H3,(H,25,26)/t14-/m1/s1
InChIKeyAQRHBMALTIBCQQ-CQSZACIVSA-N
MW392.45 g/mol
LogP2.02
Rot. Bonds8

About (2R)-2-[[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-methylamino]propanoic acid

(2R)-2-[[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-methylamino]propanoic acid (PubChem CID 100641368) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is (2R)-2-[[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-methylamino]propanoic acid
PubChem CID100641368
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name(2R)-2-[[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-methylamino]propanoic acid
SMILESCCOc1cc(C(=O)N(C)[C@H](C)C(=O)O)ccc1OCC(=O)N1CCCCC1
InChIInChI=1S/C20H28N2O6/c1-4-27-17-12-15(19(24)21(3)14(2)20(25)26)8-9-16(17)28-13-18(23)22-10-6-5-7-11-22/h8-9,12,14H,4-7,10-11,13H2,1-3H3,(H,25,26)/t14-/m1/s1
InChIKeyAQRHBMALTIBCQQ-CQSZACIVSA-N
XLogP2.02
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-methylamino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-(1-aminopropan-2-yl)-3-ethoxy-N-methyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzamide;hydrochloride
CID 119582017
N-benzyl-3-ethoxy-N-methyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzamide
CID 29260956
2-[4-(azocane-1-carbonyl)-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
CID 112793126
N-(2-anilino-2-oxoethyl)-3-ethoxy-N-methyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzamide
CID 46425050
N-[[4-(difluoromethoxy)phenyl]methyl]-3-ethoxy-N-methyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzamide
CID 34972567
3-ethoxy-N-methyl-N-[2-(2-methylphenoxy)ethyl]-4-(2-oxo-2-piperidin-1-ylethoxy)benzamide
CID 43033984
3-ethoxy-N-(2-hydroxy-2-phenylethyl)-4-(2-oxo-2-piperidin-1-ylethoxy)benzamide
CID 55457672
3-ethoxy-N-ethyl-N-naphthalen-2-yl-4-(2-oxo-2-piperidin-1-ylethoxy)benzamide
CID 60607400
N-[2,6-di(propan-2-yl)phenyl]-3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzamide
CID 26102370
ethyl 2-[[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-(2-methoxyethyl)amino]acetate
CID 55726487
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate
CID 42975908
2-[4-(aminomethyl)-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
CID 28967218

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-methylamino]propanoic acid?
The IUPAC name of (2R)-2-[[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-methylamino]propanoic acid (CID 100641368) is (2R)-2-[[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-methylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-methylamino]propanoic acid?
The canonical SMILES for (2R)-2-[[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-methylamino]propanoic acid is CCOc1cc(C(=O)N(C)[C@H](C)C(=O)O)ccc1OCC(=O)N1CCCCC1.
What is the InChIKey of (2R)-2-[[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-methylamino]propanoic acid?
The InChIKey is AQRHBMALTIBCQQ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-4-27-17-12-15(19(24)21(3)14(2)20(25)26)8-9-16(17)28-13-18(23)22-10-6-5-7-11-22/h8-9,12,14H,4-7,10-11,13H2,1-3H3,(H,25,26)/t14-/m1/s1.
What are the key properties of (2R)-2-[[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-methylamino]propanoic acid?
(2R)-2-[[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-methylamino]propanoic acid has a molecular weight of 392.45 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 100641368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).