(2S)-1-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-2-methylpiperidine-2-carboxylic acid

C16H23N3O4 — CID 99974094

IUPAC(2S)-1-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-2-methylpiperidine-2-carboxylic acid
SMILESCc1nc(=O)[nH]c(C)c1CCC(=O)N1CCCC[C@@]1(C)C(=O)O
InChIInChI=1S/C16H23N3O4/c1-10-12(11(2)18-15(23)17-10)6-7-13(20)19-9-5-4-8-16(19,3)14(21)22/h4-9H2,1-3H3,(H,21,22)(H,17,18,23)/t16-/m0/s1
InChIKeyZBRHVPZPXMZWMO-INIZCTEOSA-N
MW321.38 g/mol
LogP1.18
Rot. Bonds4

About (2S)-1-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-2-methylpiperidine-2-carboxylic acid

(2S)-1-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-2-methylpiperidine-2-carboxylic acid (PubChem CID 99974094) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is (2S)-1-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-2-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-2-methylpiperidine-2-carboxylic acid
PubChem CID99974094
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name(2S)-1-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-2-methylpiperidine-2-carboxylic acid
SMILESCc1nc(=O)[nH]c(C)c1CCC(=O)N1CCCC[C@@]1(C)C(=O)O
InChIInChI=1S/C16H23N3O4/c1-10-12(11(2)18-15(23)17-10)6-7-13(20)19-9-5-4-8-16(19,3)14(21)22/h4-9H2,1-3H3,(H,21,22)(H,17,18,23)/t16-/m0/s1
InChIKeyZBRHVPZPXMZWMO-INIZCTEOSA-N
XLogP1.18
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-2-methylpiperidine-2-carboxylic acid with MolForge

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Related Compounds

1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-2-carboxylic acid
CID 43171093
1-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 43172484
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methylpentanoic acid
CID 43353367
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]hexanoic acid
CID 43469842
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-2-methylpentanoic acid
CID 43618864
(2S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methylpentanoic acid
CID 61154320
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-methylamino]butanoic acid
CID 61818191
3-[4,6-Dimethyl-2-oxo-1-(2-oxopiperidin-3-yl)pyrimidin-5-yl]propanoic acid
CID 62092340
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-ethylamino]-2-methylpropanoic acid
CID 62817885
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-methylamino]-2-methylpropanoic acid
CID 62819181
3-[4,6-Dimethyl-2-oxo-1-(6-oxopiperidin-3-yl)pyrimidin-5-yl]propanoic acid
CID 63661085
1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-2-methylpyrrolidine-2-carboxylic acid
CID 64370648

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-2-methylpiperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-2-methylpiperidine-2-carboxylic acid (CID 99974094) is (2S)-1-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-2-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-2-methylpiperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-2-methylpiperidine-2-carboxylic acid is Cc1nc(=O)[nH]c(C)c1CCC(=O)N1CCCC[C@@]1(C)C(=O)O.
What is the InChIKey of (2S)-1-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-2-methylpiperidine-2-carboxylic acid?
The InChIKey is ZBRHVPZPXMZWMO-INIZCTEOSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-10-12(11(2)18-15(23)17-10)6-7-13(20)19-9-5-4-8-16(19,3)14(21)22/h4-9H2,1-3H3,(H,21,22)(H,17,18,23)/t16-/m0/s1.
What are the key properties of (2S)-1-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-2-methylpiperidine-2-carboxylic acid?
(2S)-1-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-2-methylpiperidine-2-carboxylic acid has a molecular weight of 321.38 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-2-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 99974094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).