5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

C23H34N2O8 — CID 70954305

IUPAC5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCOCCCOc1cc(C(=O)NC2CC(C(=O)O)CN(C(=O)OC(C)(C)C)C2)ccc1OC
InChIInChI=1S/C23H34N2O8/c1-23(2,3)33-22(29)25-13-16(21(27)28)11-17(14-25)24-20(26)15-7-8-18(31-5)19(12-15)32-10-6-9-30-4/h7-8,12,16-17H,6,9-11,13-14H2,1-5H3,(H,24,26)(H,27,28)
InChIKeyJIBBCAVFILGMCS-UHFFFAOYSA-N
MW466.53 g/mol
LogP2.55
Rot. Bonds9

About 5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 70954305) has the molecular formula C23H34N2O8 and a molecular weight of 466.53 g/mol. Its IUPAC name is 5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
PubChem CID70954305
Molecular FormulaC23H34N2O8
Molecular Weight466.53 g/mol
Exact Mass466.23
IUPAC Name5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCOCCCOc1cc(C(=O)NC2CC(C(=O)O)CN(C(=O)OC(C)(C)C)C2)ccc1OC
InChIInChI=1S/C23H34N2O8/c1-23(2,3)33-22(29)25-13-16(21(27)28)11-17(14-25)24-20(26)15-7-8-18(31-5)19(12-15)32-10-6-9-30-4/h7-8,12,16-17H,6,9-11,13-14H2,1-5H3,(H,24,26)(H,27,28)
InChIKeyJIBBCAVFILGMCS-UHFFFAOYSA-N
XLogP2.55
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S,4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 59272090
tert-butyl (3R,4S)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 68713118
tert-butyl (4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 59272060
tert-butyl 3-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]-4-(methylaminomethyl)pyrrolidine-1-carboxylate
CID 68616633
tert-butyl (3S)-3-(hydroxymethyl)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 59223750
tert-butyl 3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-5-(2-phenylethylcarbamoyloxymethyl)piperidine-1-carboxylate
CID 70954339
tert-butyl (3R)-3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 143729662
tert-butyl 3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 143729534
(3S,5R)-5-[(3,4-dimethoxybenzoyl)amino]piperidine-3-carboxylic acid
CID 141160918
tert-butyl (3R,4R)-3-[[cyclopropyl-[2-(4-methoxyphenyl)acetyl]amino]methyl]-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 68618061
tert-butyl 3-[[cyclopropyl-[2-(4-methoxyphenyl)acetyl]amino]methyl]-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 68618060
(3S,5R)-5-(methylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 67320622

Frequently Asked Questions

What is the IUPAC name of 5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 70954305) is 5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is COCCCOc1cc(C(=O)NC2CC(C(=O)O)CN(C(=O)OC(C)(C)C)C2)ccc1OC.
What is the InChIKey of 5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The InChIKey is JIBBCAVFILGMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O8/c1-23(2,3)33-22(29)25-13-16(21(27)28)11-17(14-25)24-20(26)15-7-8-18(31-5)19(12-15)32-10-6-9-30-4/h7-8,12,16-17H,6,9-11,13-14H2,1-5H3,(H,24,26)(H,27,28).
What are the key properties of 5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 466.53 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70954305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).