(2S)-3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid

C12H17N3O5 — CID 61137273

IUPAC(2S)-3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)Cn1ccc(=O)n(C)c1=O)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-7(2)10(11(18)19)13-8(16)6-15-5-4-9(17)14(3)12(15)20/h4-5,7,10H,6H2,1-3H3,(H,13,16)(H,18,19)/t10-/m0/s1
InChIKeyNONPSRXNKCFCOM-JTQLQIEISA-N
MW283.28 g/mol
LogP-1.23
Rot. Bonds5

About (2S)-3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid

(2S)-3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid (PubChem CID 61137273) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid
PubChem CID61137273
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name(2S)-3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)Cn1ccc(=O)n(C)c1=O)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-7(2)10(11(18)19)13-8(16)6-15-5-4-9(17)14(3)12(15)20/h4-5,7,10H,6H2,1-3H3,(H,13,16)(H,18,19)/t10-/m0/s1
InChIKeyNONPSRXNKCFCOM-JTQLQIEISA-N
XLogP-1.23
TPSA110.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-1.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid with MolForge

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Related Compounds

2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102914909
2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-[1-(4-phenoxyphenyl)ethyl]acetamide
CID 60618424
2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-[(2R)-1-pyrazol-1-ylpropan-2-yl]acetamide
CID 38618836
N-[(1R)-1-(4-cyanophenyl)ethyl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 33367557
2,2-dimethyl-3-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoic acid
CID 81368356
2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-[1-(1H-pyrazol-4-yl)ethyl]acetamide
CID 103855815
(2S)-2-[[2-(5-bromoindol-1-yl)acetyl]amino]-3-methylbutanoic acid
CID 39310431
N-(2-amino-2-oxoethoxy)-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 112550431
N-[(1R)-1-(2-methoxyphenyl)propyl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 34443247
N-[(1S)-1-(2-methoxyphenyl)propyl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 34443252
(2S)-2-[[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]amino]-3-methylbutanoic acid
CID 119360644
2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 39934079

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid (CID 61137273) is (2S)-3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid is CC(C)[C@H](NC(=O)Cn1ccc(=O)n(C)c1=O)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid?
The InChIKey is NONPSRXNKCFCOM-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17N3O5/c1-7(2)10(11(18)19)13-8(16)6-15-5-4-9(17)14(3)12(15)20/h4-5,7,10H,6H2,1-3H3,(H,13,16)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid?
(2S)-3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid has a molecular weight of 283.28 g/mol, XLogP of -1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 61137273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).