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

C11H15N3O5S — CID 61152136

IUPAC(2S)-2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C11H15N3O5S/c1-20-5-3-7(10(17)18)12-9(16)6-14-4-2-8(15)13-11(14)19/h2,4,7H,3,5-6H2,1H3,(H,12,16)(H,17,18)(H,13,15,19)/t7-/m0/s1
InChIKeyGMSJXFPIZRCJIU-ZETCQYMHSA-N
MW301.32 g/mol
LogP-1.14
Rot. Bonds7

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

(2S)-2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 61152136) has the molecular formula C11H15N3O5S and a molecular weight of 301.32 g/mol. Its IUPAC name is (2S)-2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID61152136
Molecular FormulaC11H15N3O5S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC Name(2S)-2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C11H15N3O5S/c1-20-5-3-7(10(17)18)12-9(16)6-14-4-2-8(15)13-11(14)19/h2,4,7H,3,5-6H2,1H3,(H,12,16)(H,17,18)(H,13,15,19)/t7-/m0/s1
InChIKeyGMSJXFPIZRCJIU-ZETCQYMHSA-N
XLogP-1.14
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 5-1.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

(S)-methyl 2-(2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamido)-4-(methylthio)butanoate
CID 45280795
(2S)-2-amino-3-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 42600451
(S)-2-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamido)propanamido)acetic acid
CID 44413656
(2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(propan-2-ylamino)propanoic acid
CID 56774539
2-[(2,4-dioxo-1H-pyrimidin-6-yl)methylamino]-4-methylsulfanylbutanoic acid
CID 313550
2-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid
CID 118606689
(2S)-2-amino-4-methylsulfanylbutanoic acid;1H-pyrimidine-2,4-dione
CID 158809422
2-amino-4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]butanoic acid
CID 161820371
2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 24710414
(2R)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 28214701
(2S)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 28214703
(2R)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 28773280

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid (CID 61152136) is (2S)-2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is GMSJXFPIZRCJIU-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H15N3O5S/c1-20-5-3-7(10(17)18)12-9(16)6-14-4-2-8(15)13-11(14)19/h2,4,7H,3,5-6H2,1H3,(H,12,16)(H,17,18)(H,13,15,19)/t7-/m0/s1.
What are the key properties of (2S)-2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 301.32 g/mol, XLogP of -1.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 61152136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).