(2S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylbutanoic acid

C13H19N3O4 — CID 61137603

IUPAC(2S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylbutanoic acid
SMILESCc1nc(=O)[nH]c(C)c1CC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C13H19N3O4/c1-6(2)11(12(18)19)16-10(17)5-9-7(3)14-13(20)15-8(9)4/h6,11H,5H2,1-4H3,(H,16,17)(H,18,19)(H,14,15,20)/t11-/m0/s1
InChIKeyNKHCFXYMNWAHLP-NSHDSACASA-N
MW281.31 g/mol
LogP0.15
Rot. Bonds5

About (2S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylbutanoic acid

(2S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylbutanoic acid (PubChem CID 61137603) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is (2S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylbutanoic acid
PubChem CID61137603
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name(2S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylbutanoic acid
SMILESCc1nc(=O)[nH]c(C)c1CC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C13H19N3O4/c1-6(2)11(12(18)19)16-10(17)5-9-7(3)14-13(20)15-8(9)4/h6,11H,5H2,1-4H3,(H,16,17)(H,18,19)(H,14,15,20)/t11-/m0/s1
InChIKeyNKHCFXYMNWAHLP-NSHDSACASA-N
XLogP0.15
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-hydroxybutanoic acid
CID 43170323
3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]propanoic acid
CID 43170692
1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-2-carboxylic acid
CID 43171093
3-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]butanoic acid
CID 43172726
6-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]hexanoic acid
CID 43352982
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]-4-methylsulfanylbutanoic acid
CID 43353529
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylbutanoic acid
CID 43354098
1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-4-carboxylic acid
CID 43354264
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]acetic acid
CID 43354544
4-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]butanoic acid
CID 43355150
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]propanoic acid
CID 43355414

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylbutanoic acid (CID 61137603) is (2S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylbutanoic acid is Cc1nc(=O)[nH]c(C)c1CC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is NKHCFXYMNWAHLP-NSHDSACASA-N. The full InChI is InChI=1S/C13H19N3O4/c1-6(2)11(12(18)19)16-10(17)5-9-7(3)14-13(20)15-8(9)4/h6,11H,5H2,1-4H3,(H,16,17)(H,18,19)(H,14,15,20)/t11-/m0/s1.
What are the key properties of (2S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylbutanoic acid?
(2S)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 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]-3-methylbutanoic acid is sourced from PubChem (CID 61137603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).