(2S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-hydroxybutanoic acid

C12H17N3O5 — CID 107821788

IUPAC(2S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-hydroxybutanoic acid
SMILESCc1nc(=O)[nH]c(C)c1CC(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-6-8(7(2)14-12(20)13-6)5-10(17)15-9(3-4-16)11(18)19/h9,16H,3-5H2,1-2H3,(H,15,17)(H,18,19)(H,13,14,20)/t9-/m0/s1
InChIKeyVXWOUIBEYPIMON-VIFPVBQESA-N
MW283.28 g/mol
LogP-1.12
Rot. Bonds6

About (2S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-hydroxybutanoic acid

(2S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-hydroxybutanoic acid (PubChem CID 107821788) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is (2S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-hydroxybutanoic acid
PubChem CID107821788
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name(2S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-hydroxybutanoic acid
SMILESCc1nc(=O)[nH]c(C)c1CC(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-6-8(7(2)14-12(20)13-6)5-10(17)15-9(3-4-16)11(18)19/h9,16H,3-5H2,1-2H3,(H,15,17)(H,18,19)(H,13,14,20)/t9-/m0/s1
InChIKeyVXWOUIBEYPIMON-VIFPVBQESA-N
XLogP-1.12
TPSA132.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-hydroxybutanoic acid with MolForge

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Related Compounds

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]butanoic acid
CID 43469506
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]propanoic acid
CID 43355414
2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)-N-(4-hydroxy-2-methylbutyl)acetamide
CID 66108393
3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-2-methylpropanoic acid
CID 62674437
2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)-N-(1-hydroxy-3-methylbutan-2-yl)acetamide
CID 79253049
2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)-N-(3-hydroxypropyl)acetamide
CID 43500358
methyl 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylbutanoate
CID 43408263
2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)-N-(5-hydroxy-4-methylpentyl)acetamide
CID 106154787
2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide
CID 107866602
2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)-N-(1-hydroxy-3-methylpentan-3-yl)acetamide
CID 106166621
4-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methoxybutanoic acid
CID 103153142

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-hydroxybutanoic acid (CID 107821788) is (2S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-hydroxybutanoic acid is Cc1nc(=O)[nH]c(C)c1CC(=O)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-hydroxybutanoic acid?
The InChIKey is VXWOUIBEYPIMON-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17N3O5/c1-6-8(7(2)14-12(20)13-6)5-10(17)15-9(3-4-16)11(18)19/h9,16H,3-5H2,1-2H3,(H,15,17)(H,18,19)(H,13,14,20)/t9-/m0/s1.
What are the key properties of (2S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-hydroxybutanoic acid?
(2S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-hydroxybutanoic acid has a molecular weight of 283.28 g/mol, XLogP of -1.12, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107821788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).