4-oxo-3-[phenylmethoxycarbonyl(propyl)amino]-4-piperidin-1-ylbutanoic acid

C20H28N2O5 — CID 156691427

IUPAC4-oxo-3-[phenylmethoxycarbonyl(propyl)amino]-4-piperidin-1-ylbutanoic acid
SMILESCCCN(C(=O)OCc1ccccc1)C(CC(=O)O)C(=O)N1CCCCC1
InChIInChI=1S/C20H28N2O5/c1-2-11-22(20(26)27-15-16-9-5-3-6-10-16)17(14-18(23)24)19(25)21-12-7-4-8-13-21/h3,5-6,9-10,17H,2,4,7-8,11-15H2,1H3,(H,23,24)
InChIKeyGXQYCKARNPULMS-UHFFFAOYSA-N
MW376.45 g/mol
LogP2.89
Rot. Bonds8

About 4-oxo-3-[phenylmethoxycarbonyl(propyl)amino]-4-piperidin-1-ylbutanoic acid

4-oxo-3-[phenylmethoxycarbonyl(propyl)amino]-4-piperidin-1-ylbutanoic acid (PubChem CID 156691427) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is 4-oxo-3-[phenylmethoxycarbonyl(propyl)amino]-4-piperidin-1-ylbutanoic acid.

Molecular Properties

Compound Name4-oxo-3-[phenylmethoxycarbonyl(propyl)amino]-4-piperidin-1-ylbutanoic acid
PubChem CID156691427
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name4-oxo-3-[phenylmethoxycarbonyl(propyl)amino]-4-piperidin-1-ylbutanoic acid
SMILESCCCN(C(=O)OCc1ccccc1)C(CC(=O)O)C(=O)N1CCCCC1
InChIInChI=1S/C20H28N2O5/c1-2-11-22(20(26)27-15-16-9-5-3-6-10-16)17(14-18(23)24)19(25)21-12-7-4-8-13-21/h3,5-6,9-10,17H,2,4,7-8,11-15H2,1H3,(H,23,24)
InChIKeyGXQYCKARNPULMS-UHFFFAOYSA-N
XLogP2.89
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-piperidin-1-ylbutanoic acid
CID 70003305
4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid
CID 156690866
3-[ethyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 62821393
benzyl piperidine-1-carboxylate
CID 158057698
(3S)-3-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 91613771
benzyl N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-N-pentylcarbamate
CID 54265370
benzyl N-ethyl-N-propylcarbamate
CID 126656974
benzyl N-(1-piperidin-1-yl-1-sulfanylidenepropan-2-yl)carbamate
CID 22592468
2-phenylmethoxy-1-pyrrolidin-1-ylpropan-1-one
CID 14373623
3-[methoxycarbonyl(methyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 19888342
(2R,3S,4S)-2,3,4-tris(phenylmethoxy)-1-piperidin-1-ylheptane-1,5-dione
CID 170080971
benzyl N-cyclopropyl-N-propylcarbamate
CID 130159300

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-[phenylmethoxycarbonyl(propyl)amino]-4-piperidin-1-ylbutanoic acid?
The IUPAC name of 4-oxo-3-[phenylmethoxycarbonyl(propyl)amino]-4-piperidin-1-ylbutanoic acid (CID 156691427) is 4-oxo-3-[phenylmethoxycarbonyl(propyl)amino]-4-piperidin-1-ylbutanoic acid.
What is the SMILES notation for 4-oxo-3-[phenylmethoxycarbonyl(propyl)amino]-4-piperidin-1-ylbutanoic acid?
The canonical SMILES for 4-oxo-3-[phenylmethoxycarbonyl(propyl)amino]-4-piperidin-1-ylbutanoic acid is CCCN(C(=O)OCc1ccccc1)C(CC(=O)O)C(=O)N1CCCCC1.
What is the InChIKey of 4-oxo-3-[phenylmethoxycarbonyl(propyl)amino]-4-piperidin-1-ylbutanoic acid?
The InChIKey is GXQYCKARNPULMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-2-11-22(20(26)27-15-16-9-5-3-6-10-16)17(14-18(23)24)19(25)21-12-7-4-8-13-21/h3,5-6,9-10,17H,2,4,7-8,11-15H2,1H3,(H,23,24).
What are the key properties of 4-oxo-3-[phenylmethoxycarbonyl(propyl)amino]-4-piperidin-1-ylbutanoic acid?
4-oxo-3-[phenylmethoxycarbonyl(propyl)amino]-4-piperidin-1-ylbutanoic acid has a molecular weight of 376.45 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-[phenylmethoxycarbonyl(propyl)amino]-4-piperidin-1-ylbutanoic acid is sourced from PubChem (CID 156691427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).