2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-4-methylsulfanylbutanoic acid

C12H17N3O5S — CID 108788660

IUPAC2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)CCn1ccc(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C12H17N3O5S/c1-21-7-4-8(11(18)19)13-9(16)2-5-15-6-3-10(17)14-12(15)20/h3,6,8H,2,4-5,7H2,1H3,(H,13,16)(H,18,19)(H,14,17,20)
InChIKeyIMDAKZCPWDQKHZ-UHFFFAOYSA-N
MW315.35 g/mol
LogP-0.75
Rot. Bonds8

About 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-4-methylsulfanylbutanoic acid

2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 108788660) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-4-methylsulfanylbutanoic acid
PubChem CID108788660
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)CCn1ccc(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C12H17N3O5S/c1-21-7-4-8(11(18)19)13-9(16)2-5-15-6-3-10(17)14-12(15)20/h3,6,8H,2,4-5,7H2,1H3,(H,13,16)(H,18,19)(H,14,17,20)
InChIKeyIMDAKZCPWDQKHZ-UHFFFAOYSA-N
XLogP-0.75
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-4-methylsulfanyl-2-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid
CID 61152547
2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 108788723
2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 108801558
4-methylsulfanyl-2-[5-(2-oxo-1-pyridinyl)pentanoylamino]butanoic acid
CID 82031433
(2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 141307777
2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylpentanoic acid
CID 43170165
(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 40571539
ethyl 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-2-phenylacetate
CID 108801666
(2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 61152565
(2R)-2-[3-(1,3-dimethyl-2-oxoquinoxalin-6-yl)propanoylamino]-4-methylsulfanylbutanoic acid
CID 124846562
2-amino-4-(2,4-dioxopyrimidin-1-yl)butanoic acid
CID 53462120
(2S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 61151688

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-4-methylsulfanylbutanoic acid (CID 108788660) is 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)CCn1ccc(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is IMDAKZCPWDQKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-21-7-4-8(11(18)19)13-9(16)2-5-15-6-3-10(17)14-12(15)20/h3,6,8H,2,4-5,7H2,1H3,(H,13,16)(H,18,19)(H,14,17,20).
What are the key properties of 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-4-methylsulfanylbutanoic acid?
2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 315.35 g/mol, XLogP of -0.75, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 108788660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).