(2S)-2-[(3-ethoxypiperidine-1-carbonyl)amino]-4-methoxy-4-oxobutanoic acid

C13H22N2O6 — CID 63305383

IUPAC(2S)-2-[(3-ethoxypiperidine-1-carbonyl)amino]-4-methoxy-4-oxobutanoic acid
SMILESCCOC1CCCN(C(=O)N[C@@H](CC(=O)OC)C(=O)O)C1
InChIInChI=1S/C13H22N2O6/c1-3-21-9-5-4-6-15(8-9)13(19)14-10(12(17)18)7-11(16)20-2/h9-10H,3-8H2,1-2H3,(H,14,19)(H,17,18)/t9?,10-/m0/s1
InChIKeyAEGKRPVLZCEXRZ-AXDSSHIGSA-N
MW302.33 g/mol
LogP0.21
Rot. Bonds6

About (2S)-2-[(3-ethoxypiperidine-1-carbonyl)amino]-4-methoxy-4-oxobutanoic acid

(2S)-2-[(3-ethoxypiperidine-1-carbonyl)amino]-4-methoxy-4-oxobutanoic acid (PubChem CID 63305383) has the molecular formula C13H22N2O6 and a molecular weight of 302.33 g/mol. Its IUPAC name is (2S)-2-[(3-ethoxypiperidine-1-carbonyl)amino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-ethoxypiperidine-1-carbonyl)amino]-4-methoxy-4-oxobutanoic acid
PubChem CID63305383
Molecular FormulaC13H22N2O6
Molecular Weight302.33 g/mol
Exact Mass302.15
IUPAC Name(2S)-2-[(3-ethoxypiperidine-1-carbonyl)amino]-4-methoxy-4-oxobutanoic acid
SMILESCCOC1CCCN(C(=O)N[C@@H](CC(=O)OC)C(=O)O)C1
InChIInChI=1S/C13H22N2O6/c1-3-21-9-5-4-6-15(8-9)13(19)14-10(12(17)18)7-11(16)20-2/h9-10H,3-8H2,1-2H3,(H,14,19)(H,17,18)/t9?,10-/m0/s1
InChIKeyAEGKRPVLZCEXRZ-AXDSSHIGSA-N
XLogP0.21
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-ethoxypiperidine-1-carbonyl)amino]-4-hydroxybutanoic acid
CID 54990215
(2S)-2-[(3-aminopiperidine-1-carbonyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63305241
(2S)-2-[(3-ethoxypiperidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 54990167
3-hydroxy-2-[(3-propoxypiperidine-1-carbonyl)amino]propanoic acid
CID 54989771
(2S)-2-[(3-methoxypiperidine-1-carbonyl)amino]hexanoic acid
CID 107146678
2-[[(3-ethoxypiperidine-1-carbonyl)amino]methyl]butanoic acid
CID 65221277
(2S)-3-[(3-ethoxypiperidine-1-carbonyl)amino]-2-hydroxypropanoic acid
CID 107839176
(2S)-5-amino-2-[(3-methoxypiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 102962992
(2R)-2-[(3-methoxypyrrolidine-1-carbonyl)amino]butanedioic acid
CID 103536216
(2R)-4-amino-2-[(4-ethoxypiperidine-1-carbonyl)amino]-4-oxobutanoic acid
CID 107826479
2-[[(3-ethoxypiperidine-1-carbonyl)amino]methyl]-3-methylbutanoic acid
CID 65221372
(2R)-5-methoxy-2-[(3-methoxypyrrolidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 107829496

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-ethoxypiperidine-1-carbonyl)amino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[(3-ethoxypiperidine-1-carbonyl)amino]-4-methoxy-4-oxobutanoic acid (CID 63305383) is (2S)-2-[(3-ethoxypiperidine-1-carbonyl)amino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[(3-ethoxypiperidine-1-carbonyl)amino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[(3-ethoxypiperidine-1-carbonyl)amino]-4-methoxy-4-oxobutanoic acid is CCOC1CCCN(C(=O)N[C@@H](CC(=O)OC)C(=O)O)C1.
What is the InChIKey of (2S)-2-[(3-ethoxypiperidine-1-carbonyl)amino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is AEGKRPVLZCEXRZ-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H22N2O6/c1-3-21-9-5-4-6-15(8-9)13(19)14-10(12(17)18)7-11(16)20-2/h9-10H,3-8H2,1-2H3,(H,14,19)(H,17,18)/t9?,10-/m0/s1.
What are the key properties of (2S)-2-[(3-ethoxypiperidine-1-carbonyl)amino]-4-methoxy-4-oxobutanoic acid?
(2S)-2-[(3-ethoxypiperidine-1-carbonyl)amino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 302.33 g/mol, XLogP of 0.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-ethoxypiperidine-1-carbonyl)amino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 63305383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).