4-[2-[[(2S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethoxy]piperidine-1-carboxylic acid

C25H36N2O9 — CID 18393880

IUPAC4-[2-[[(2S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethoxy]piperidine-1-carboxylic acid
SMILESCCOC(=O)COc1ccc(C(=O)[C@H](COC(C)(C)C)NC(=O)COC2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C25H36N2O9/c1-5-33-22(29)16-35-18-8-6-17(7-9-18)23(30)20(14-36-25(2,3)4)26-21(28)15-34-19-10-12-27(13-11-19)24(31)32/h6-9,19-20H,5,10-16H2,1-4H3,(H,26,28)(H,31,32)/t20-/m0/s1
InChIKeyPPCNMABAAXCSIL-FQEVSTJZSA-N
MW508.57 g/mol
LogP2.27
Rot. Bonds12

About 4-[2-[[(2S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethoxy]piperidine-1-carboxylic acid

4-[2-[[(2S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethoxy]piperidine-1-carboxylic acid (PubChem CID 18393880) has the molecular formula C25H36N2O9 and a molecular weight of 508.57 g/mol. Its IUPAC name is 4-[2-[[(2S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethoxy]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[[(2S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethoxy]piperidine-1-carboxylic acid
PubChem CID18393880
Molecular FormulaC25H36N2O9
Molecular Weight508.57 g/mol
Exact Mass508.24
IUPAC Name4-[2-[[(2S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethoxy]piperidine-1-carboxylic acid
SMILESCCOC(=O)COc1ccc(C(=O)[C@H](COC(C)(C)C)NC(=O)COC2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C25H36N2O9/c1-5-33-22(29)16-35-18-8-6-17(7-9-18)23(30)20(14-36-25(2,3)4)26-21(28)15-34-19-10-12-27(13-11-19)24(31)32/h6-9,19-20H,5,10-16H2,1-4H3,(H,26,28)(H,31,32)/t20-/m0/s1
InChIKeyPPCNMABAAXCSIL-FQEVSTJZSA-N
XLogP2.27
TPSA140.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[2-[[(2S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethoxy]piperidine-1-carboxylic acid with MolForge

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Related Compounds

4-[(2S)-1-amino-4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2,3-dimethyl-1,4-dioxobutan-2-yl]oxypiperidine-1-carboxylic acid
CID 67569284
ethyl 2-[1-[4-(4-cyanophenyl)-3-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate
CID 57277206
ethyl 2-[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]phenoxy]acetate
CID 54020369
ethyl 2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-4-yl]oxyacetate
CID 18335648
ethyl 2-[4-[3-methoxy-2-[[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetate
CID 19691805
ethyl 2-[1-[4-(4-carbamimidoylphenyl)-3-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate
CID 86754709
tert-butyl 4-[4-[[4-(2-ethoxy-2-oxoethoxy)-2-methylphenyl]carbamoyl]phenyl]piperidine-1-carboxylate
CID 54088694
ethyl 2-[1-[(4-cyanobenzoyl)carbamoyl]piperidin-4-yl]oxyacetate
CID 23369999
ethyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-4-yl]oxyacetate
CID 10811208
tert-butyl 4-[2-[4-[4-(2-ethoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 19602854
2-[4-[3-(2-methylpropoxy)pyrrolidine-1-carbonyl]phenoxy]acetamide
CID 119163704
ethyl 4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 52890363

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethoxy]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-[[(2S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethoxy]piperidine-1-carboxylic acid (CID 18393880) is 4-[2-[[(2S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethoxy]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[[(2S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethoxy]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-[[(2S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethoxy]piperidine-1-carboxylic acid is CCOC(=O)COc1ccc(C(=O)[C@H](COC(C)(C)C)NC(=O)COC2CCN(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[2-[[(2S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethoxy]piperidine-1-carboxylic acid?
The InChIKey is PPCNMABAAXCSIL-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H36N2O9/c1-5-33-22(29)16-35-18-8-6-17(7-9-18)23(30)20(14-36-25(2,3)4)26-21(28)15-34-19-10-12-27(13-11-19)24(31)32/h6-9,19-20H,5,10-16H2,1-4H3,(H,26,28)(H,31,32)/t20-/m0/s1.
What are the key properties of 4-[2-[[(2S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethoxy]piperidine-1-carboxylic acid?
4-[2-[[(2S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethoxy]piperidine-1-carboxylic acid has a molecular weight of 508.57 g/mol, XLogP of 2.27, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 18393880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).