(2S)-2-[(4-ethylpiperidine-2-carbonyl)amino]-4-methoxy-4-oxobutanoic acid

C13H22N2O5 — CID 104921912

IUPAC(2S)-2-[(4-ethylpiperidine-2-carbonyl)amino]-4-methoxy-4-oxobutanoic acid
SMILESCCC1CCNC(C(=O)N[C@@H](CC(=O)OC)C(=O)O)C1
InChIInChI=1S/C13H22N2O5/c1-3-8-4-5-14-9(6-8)12(17)15-10(13(18)19)7-11(16)20-2/h8-10,14H,3-7H2,1-2H3,(H,15,17)(H,18,19)/t8?,9?,10-/m0/s1
InChIKeyLPETUFOHKDUQDX-RTBKNWGFSA-N
MW286.33 g/mol
LogP-0.10
Rot. Bonds6

About (2S)-2-[(4-ethylpiperidine-2-carbonyl)amino]-4-methoxy-4-oxobutanoic acid

(2S)-2-[(4-ethylpiperidine-2-carbonyl)amino]-4-methoxy-4-oxobutanoic acid (PubChem CID 104921912) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is (2S)-2-[(4-ethylpiperidine-2-carbonyl)amino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-ethylpiperidine-2-carbonyl)amino]-4-methoxy-4-oxobutanoic acid
PubChem CID104921912
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name(2S)-2-[(4-ethylpiperidine-2-carbonyl)amino]-4-methoxy-4-oxobutanoic acid
SMILESCCC1CCNC(C(=O)N[C@@H](CC(=O)OC)C(=O)O)C1
InChIInChI=1S/C13H22N2O5/c1-3-8-4-5-14-9(6-8)12(17)15-10(13(18)19)7-11(16)20-2/h8-10,14H,3-7H2,1-2H3,(H,15,17)(H,18,19)/t8?,9?,10-/m0/s1
InChIKeyLPETUFOHKDUQDX-RTBKNWGFSA-N
XLogP-0.10
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(4-ethylpiperidine-2-carbonyl)amino]butanoic acid
CID 104921968
4-ethyl-N-(3-methylbutan-2-yl)piperidine-2-carboxamide
CID 114428012
4-ethyl-N-(1-methoxypropan-2-yl)piperidine-2-carboxamide
CID 114427831
(2S)-4-methoxy-2-[(2-methylpyrrolidine-3-carbonyl)amino]-4-oxobutanoic acid
CID 79384306
4-ethyl-N-(1-hydroxybutan-2-yl)piperidine-2-carboxamide
CID 114428056
4-ethyl-N-(4-hydroxy-3-methylbutan-2-yl)piperidine-2-carboxamide
CID 114429550
4-ethyl-N-(1-phenylethyl)piperidine-2-carboxamide
CID 114427805
3-[(4-ethylpiperidine-2-carbonyl)amino]-3-methylbutanoic acid
CID 114429130
4-ethyl-N-[(1S)-1-(2-methoxyphenyl)ethyl]piperidine-2-carboxamide
CID 104921952
N-(cyclohexylmethyl)-4-ethylpiperidine-2-carboxamide
CID 114428046
4-ethyl-N-propan-2-ylsulfonylpiperidine-2-carboxamide
CID 103307962
4-ethyl-N-[2-(ethylamino)-2-oxoethyl]piperidine-2-carboxamide
CID 114428095

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-ethylpiperidine-2-carbonyl)amino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[(4-ethylpiperidine-2-carbonyl)amino]-4-methoxy-4-oxobutanoic acid (CID 104921912) is (2S)-2-[(4-ethylpiperidine-2-carbonyl)amino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[(4-ethylpiperidine-2-carbonyl)amino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[(4-ethylpiperidine-2-carbonyl)amino]-4-methoxy-4-oxobutanoic acid is CCC1CCNC(C(=O)N[C@@H](CC(=O)OC)C(=O)O)C1.
What is the InChIKey of (2S)-2-[(4-ethylpiperidine-2-carbonyl)amino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is LPETUFOHKDUQDX-RTBKNWGFSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-3-8-4-5-14-9(6-8)12(17)15-10(13(18)19)7-11(16)20-2/h8-10,14H,3-7H2,1-2H3,(H,15,17)(H,18,19)/t8?,9?,10-/m0/s1.
What are the key properties of (2S)-2-[(4-ethylpiperidine-2-carbonyl)amino]-4-methoxy-4-oxobutanoic acid?
(2S)-2-[(4-ethylpiperidine-2-carbonyl)amino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 286.33 g/mol, XLogP of -0.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-ethylpiperidine-2-carbonyl)amino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 104921912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).