(2S)-4-methoxy-4-oxo-2-[(2,3,5-trimethylpiperidine-1-carbonyl)amino]butanoic acid

C14H24N2O5 — CID 104939771

IUPAC(2S)-4-methoxy-4-oxo-2-[(2,3,5-trimethylpiperidine-1-carbonyl)amino]butanoic acid
SMILESCOC(=O)C[C@H](NC(=O)N1CC(C)CC(C)C1C)C(=O)O
InChIInChI=1S/C14H24N2O5/c1-8-5-9(2)10(3)16(7-8)14(20)15-11(13(18)19)6-12(17)21-4/h8-11H,5-7H2,1-4H3,(H,15,20)(H,18,19)/t8?,9?,10?,11-/m0/s1
InChIKeyKLBGZMJVKZTSEU-QUBJWBRDSA-N
MW300.36 g/mol
LogP1.08
Rot. Bonds4

About (2S)-4-methoxy-4-oxo-2-[(2,3,5-trimethylpiperidine-1-carbonyl)amino]butanoic acid

(2S)-4-methoxy-4-oxo-2-[(2,3,5-trimethylpiperidine-1-carbonyl)amino]butanoic acid (PubChem CID 104939771) has the molecular formula C14H24N2O5 and a molecular weight of 300.36 g/mol. Its IUPAC name is (2S)-4-methoxy-4-oxo-2-[(2,3,5-trimethylpiperidine-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methoxy-4-oxo-2-[(2,3,5-trimethylpiperidine-1-carbonyl)amino]butanoic acid
PubChem CID104939771
Molecular FormulaC14H24N2O5
Molecular Weight300.36 g/mol
Exact Mass300.17
IUPAC Name(2S)-4-methoxy-4-oxo-2-[(2,3,5-trimethylpiperidine-1-carbonyl)amino]butanoic acid
SMILESCOC(=O)C[C@H](NC(=O)N1CC(C)CC(C)C1C)C(=O)O
InChIInChI=1S/C14H24N2O5/c1-8-5-9(2)10(3)16(7-8)14(20)15-11(13(18)19)6-12(17)21-4/h8-11H,5-7H2,1-4H3,(H,15,20)(H,18,19)/t8?,9?,10?,11-/m0/s1
InChIKeyKLBGZMJVKZTSEU-QUBJWBRDSA-N
XLogP1.08
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-4-methoxy-4-oxo-2-[(2,3,5-trimethylpiperidine-1-carbonyl)amino]butanoic acid with MolForge

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Related Compounds

5-methoxy-2-[(2,3,5-trimethylpiperidine-1-carbonyl)amino]pentanoic acid
CID 114594414
(2S)-2-[(2,4-dimethylpiperidine-1-carbonyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63304867
(2S)-2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63770011
(2S)-4-methoxy-2-[(2-methylcyclopropyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 104860995
3-amino-4-oxo-4-(2,3,5-trimethylpiperidin-1-yl)butanoic acid
CID 114593012
(2S)-2-[(3-ethylmorpholine-4-carbonyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63305374
(2S)-2-[(3-aminopiperidine-1-carbonyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63305241
(2S)-5-methoxy-2-[(2-methylpiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 107825515
5-methoxy-2-[(4-methylpiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 82787410
(2S)-5-methoxy-2-[(3-methylpyrrolidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 107826487
2-oxo-2-(2,3,5-trimethylpiperidin-1-yl)acetic acid
CID 114594573
ethyl 2,3,5-trimethylpiperidine-1-carboxylate
CID 114597475

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methoxy-4-oxo-2-[(2,3,5-trimethylpiperidine-1-carbonyl)amino]butanoic acid?
The IUPAC name of (2S)-4-methoxy-4-oxo-2-[(2,3,5-trimethylpiperidine-1-carbonyl)amino]butanoic acid (CID 104939771) is (2S)-4-methoxy-4-oxo-2-[(2,3,5-trimethylpiperidine-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-methoxy-4-oxo-2-[(2,3,5-trimethylpiperidine-1-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-4-methoxy-4-oxo-2-[(2,3,5-trimethylpiperidine-1-carbonyl)amino]butanoic acid is COC(=O)C[C@H](NC(=O)N1CC(C)CC(C)C1C)C(=O)O.
What is the InChIKey of (2S)-4-methoxy-4-oxo-2-[(2,3,5-trimethylpiperidine-1-carbonyl)amino]butanoic acid?
The InChIKey is KLBGZMJVKZTSEU-QUBJWBRDSA-N. The full InChI is InChI=1S/C14H24N2O5/c1-8-5-9(2)10(3)16(7-8)14(20)15-11(13(18)19)6-12(17)21-4/h8-11H,5-7H2,1-4H3,(H,15,20)(H,18,19)/t8?,9?,10?,11-/m0/s1.
What are the key properties of (2S)-4-methoxy-4-oxo-2-[(2,3,5-trimethylpiperidine-1-carbonyl)amino]butanoic acid?
(2S)-4-methoxy-4-oxo-2-[(2,3,5-trimethylpiperidine-1-carbonyl)amino]butanoic acid has a molecular weight of 300.36 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methoxy-4-oxo-2-[(2,3,5-trimethylpiperidine-1-carbonyl)amino]butanoic acid is sourced from PubChem (CID 104939771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).