2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylpentanoic acid

C12H17N3O5 — CID 43356487

IUPAC2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-3-7(2)10(11(18)19)13-9(17)6-15-5-4-8(16)14-12(15)20/h4-5,7,10H,3,6H2,1-2H3,(H,13,17)(H,18,19)(H,14,16,20)
InChIKeyJXARZVBYYWYLNJ-UHFFFAOYSA-N
MW283.28 g/mol
LogP-0.85
Rot. Bonds6

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

2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylpentanoic acid (PubChem CID 43356487) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylpentanoic acid
PubChem CID43356487
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-3-7(2)10(11(18)19)13-9(17)6-15-5-4-8(16)14-12(15)20/h4-5,7,10H,3,6H2,1-2H3,(H,13,17)(H,18,19)(H,14,16,20)
InChIKeyJXARZVBYYWYLNJ-UHFFFAOYSA-N
XLogP-0.85
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 44383690
(S)-6-amino-2-((S)-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamido)propanamido)hexanoic acid
CID 44413657
(S)-6-amino-2-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamido)acetamido)hexanoic acid
CID 44413677
(S)-5-amino-2-((S)-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamido)propanamido)-5-oxopentanoic acid
CID 44413723
(S)-2-((S)-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamido)propanamido)pentanedioic acid
CID 44413730
(2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(hexanoylamino)propanoic acid
CID 56774522
(2S)-2-(cyclohexanecarbonylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid
CID 56774523
(2S)-2-(cyclopropanecarbonylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid
CID 56774524
(2S)-2-(2,2-dimethylpropanoylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid
CID 56774528
(2S)-2-(2,2-dimethylpropylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid
CID 71693224
2-[[(2S)-2-[(2-amino-4-methylpentanoyl)amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid
CID 53702939
2-[[(2S)-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid
CID 54273737

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylpentanoic acid (CID 43356487) is 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylpentanoic acid?
The InChIKey is JXARZVBYYWYLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-3-7(2)10(11(18)19)13-9(17)6-15-5-4-8(16)14-12(15)20/h4-5,7,10H,3,6H2,1-2H3,(H,13,17)(H,18,19)(H,14,16,20).
What are the key properties of 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylpentanoic acid?
2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylpentanoic acid has a molecular weight of 283.28 g/mol, XLogP of -0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 43356487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).