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

C12H17N3O5S — CID 61152839

IUPAC(2S)-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)Cn1ccc(=O)n(C)c1=O)C(=O)O
InChIInChI=1S/C12H17N3O5S/c1-14-10(17)3-5-15(12(14)20)7-9(16)13-8(11(18)19)4-6-21-2/h3,5,8H,4,6-7H2,1-2H3,(H,13,16)(H,18,19)/t8-/m0/s1
InChIKeyBXCDJSULRJOPAN-QMMMGPOBSA-N
MW315.35 g/mol
LogP-1.13
Rot. Bonds7

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

(2S)-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 61152839) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is (2S)-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID61152839
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name(2S)-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)Cn1ccc(=O)n(C)c1=O)C(=O)O
InChIInChI=1S/C12H17N3O5S/c1-14-10(17)3-5-15(12(14)20)7-9(16)13-8(11(18)19)4-6-21-2/h3,5,8H,4,6-7H2,1-2H3,(H,13,16)(H,18,19)/t8-/m0/s1
InChIKeyBXCDJSULRJOPAN-QMMMGPOBSA-N
XLogP-1.13
TPSA110.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 5-1.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid (CID 61152839) is (2S)-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)Cn1ccc(=O)n(C)c1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is BXCDJSULRJOPAN-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-14-10(17)3-5-15(12(14)20)7-9(16)13-8(11(18)19)4-6-21-2/h3,5,8H,4,6-7H2,1-2H3,(H,13,16)(H,18,19)/t8-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 315.35 g/mol, XLogP of -1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 61152839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).