methyl (2S)-3-methyl-2-[[2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]butanoate

C13H19N3O4S — CID 56963836

IUPACmethyl (2S)-3-methyl-2-[[2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)Cn1ccc(SC)nc1=O)C(C)C
InChIInChI=1S/C13H19N3O4S/c1-8(2)11(12(18)20-3)14-9(17)7-16-6-5-10(21-4)15-13(16)19/h5-6,8,11H,7H2,1-4H3,(H,14,17)/t11-/m0/s1
InChIKeyYNVKVURLFDTGIR-NSHDSACASA-N
MW313.38 g/mol
LogP0.28
Rot. Bonds6

About methyl (2S)-3-methyl-2-[[2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]butanoate

methyl (2S)-3-methyl-2-[[2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]butanoate (PubChem CID 56963836) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]butanoate
PubChem CID56963836
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Namemethyl (2S)-3-methyl-2-[[2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)Cn1ccc(SC)nc1=O)C(C)C
InChIInChI=1S/C13H19N3O4S/c1-8(2)11(12(18)20-3)14-9(17)7-16-6-5-10(21-4)15-13(16)19/h5-6,8,11H,7H2,1-4H3,(H,14,17)/t11-/m0/s1
InChIKeyYNVKVURLFDTGIR-NSHDSACASA-N
XLogP0.28
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-3-methyl-2-[[2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]butanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoate
CID 44144252
Methyl 2-[[2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]acetate
CID 56963835
methyl (2S)-4-methyl-2-[[2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]pentanoate
CID 56963837
methyl (2S)-3-methyl-2-[[2-(6-methyl-4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]butanoate
CID 56963939
methyl (2S)-4-methyl-2-[[2-(6-methyl-4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]pentanoate
CID 56963940
methyl (2S)-3-methyl-2-[[2-(5-methyl-4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]butanoate
CID 56963943
methyl (2S)-4-methyl-2-[[2-(5-methyl-4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]pentanoate
CID 56963944
Methyl 3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoate
CID 43431554

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]butanoate (CID 56963836) is methyl (2S)-3-methyl-2-[[2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]butanoate is COC(=O)[C@@H](NC(=O)Cn1ccc(SC)nc1=O)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]butanoate?
The InChIKey is YNVKVURLFDTGIR-NSHDSACASA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-8(2)11(12(18)20-3)14-9(17)7-16-6-5-10(21-4)15-13(16)19/h5-6,8,11H,7H2,1-4H3,(H,14,17)/t11-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]butanoate has a molecular weight of 313.38 g/mol, XLogP of 0.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]butanoate is sourced from PubChem (CID 56963836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).