(2S)-2-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid

C14H20N4O4 — CID 119237864

IUPAC(2S)-2-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)C1CCC(=O)N(C)C1c1cnn(C)c1)C(=O)O
InChIInChI=1S/C14H20N4O4/c1-8(14(21)22)16-13(20)10-4-5-11(19)18(3)12(10)9-6-15-17(2)7-9/h6-8,10,12H,4-5H2,1-3H3,(H,16,20)(H,21,22)/t8-,10?,12?/m0/s1
InChIKeyBEYAJLFTSFPTEP-JNHNWMDNSA-N
MW308.34 g/mol
LogP-0.08
Rot. Bonds4

About (2S)-2-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid

(2S)-2-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid (PubChem CID 119237864) has the molecular formula C14H20N4O4 and a molecular weight of 308.34 g/mol. Its IUPAC name is (2S)-2-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid
PubChem CID119237864
Molecular FormulaC14H20N4O4
Molecular Weight308.34 g/mol
Exact Mass308.15
IUPAC Name(2S)-2-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)C1CCC(=O)N(C)C1c1cnn(C)c1)C(=O)O
InChIInChI=1S/C14H20N4O4/c1-8(14(21)22)16-13(20)10-4-5-11(19)18(3)12(10)9-6-15-17(2)7-9/h6-8,10,12H,4-5H2,1-3H3,(H,16,20)(H,21,22)/t8-,10?,12?/m0/s1
InChIKeyBEYAJLFTSFPTEP-JNHNWMDNSA-N
XLogP-0.08
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

(2R)-2-[methyl-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid
CID 125134220
N-(1-aminohexan-2-yl)-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxamide;dihydrochloride
CID 119668820
4-[2-[[(2S,3R)-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]ethyl]benzoic acid
CID 125151949
2-methyl-3-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]-2-phenylpropanoic acid
CID 120701552
4-[methyl-[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]butanoic acid
CID 119172685
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxamide
CID 120891003
(5S,6R)-1-methyl-5-[(3R)-3-methylpiperazine-1-carbonyl]-6-(1-methylpyrazol-4-yl)piperidin-2-one
CID 124620457
1-methyl-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxamide
CID 86957597
(2R)-4-methyl-2-[(1-methyl-6-oxo-2-phenylpiperidine-3-carbonyl)amino]pentanoic acid
CID 119364584
2-[(1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl)amino]propanoic acid
CID 119348829
5-(4-benzylpiperidine-1-carbonyl)-1-methyl-6-(1-methylpyrazol-4-yl)piperidin-2-one
CID 136526026
2-[2,6-di(propan-2-yl)anilino]ethyl (2S,3R)-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylate
CID 97085680

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid (CID 119237864) is (2S)-2-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid is C[C@H](NC(=O)C1CCC(=O)N(C)C1c1cnn(C)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is BEYAJLFTSFPTEP-JNHNWMDNSA-N. The full InChI is InChI=1S/C14H20N4O4/c1-8(14(21)22)16-13(20)10-4-5-11(19)18(3)12(10)9-6-15-17(2)7-9/h6-8,10,12H,4-5H2,1-3H3,(H,16,20)(H,21,22)/t8-,10?,12?/m0/s1.
What are the key properties of (2S)-2-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid?
(2S)-2-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 308.34 g/mol, XLogP of -0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119237864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).