methyl (2S)-3-methyl-2-[[2-(5-methyl-4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]butanoate

C14H21N3O4S — CID 56963943

IUPACmethyl (2S)-3-methyl-2-[[2-(5-methyl-4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)Cn1cc(C)c(SC)nc1=O)C(C)C
InChIInChI=1S/C14H21N3O4S/c1-8(2)11(13(19)21-4)15-10(18)7-17-6-9(3)12(22-5)16-14(17)20/h6,8,11H,7H2,1-5H3,(H,15,18)/t11-/m0/s1
InChIKeyMBQGJOIHGNXURJ-NSHDSACASA-N
MW327.41 g/mol
LogP0.59
Rot. Bonds6

About methyl (2S)-3-methyl-2-[[2-(5-methyl-4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]butanoate

methyl (2S)-3-methyl-2-[[2-(5-methyl-4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]butanoate (PubChem CID 56963943) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[2-(5-methyl-4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[2-(5-methyl-4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]butanoate
PubChem CID56963943
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Namemethyl (2S)-3-methyl-2-[[2-(5-methyl-4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)Cn1cc(C)c(SC)nc1=O)C(C)C
InChIInChI=1S/C14H21N3O4S/c1-8(2)11(13(19)21-4)15-10(18)7-17-6-9(3)12(22-5)16-14(17)20/h6,8,11H,7H2,1-5H3,(H,15,18)/t11-/m0/s1
InChIKeyMBQGJOIHGNXURJ-NSHDSACASA-N
XLogP0.59
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-3-methyl-2-[[2-(5-methyl-4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]butanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-3-methyl-2-[[2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]butanoate
CID 56963836
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 2-[[2-(5-methyl-4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]acetate
CID 56963942
methyl (2S)-4-methyl-2-[[2-(5-methyl-4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]pentanoate
CID 56963944
methyl 3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoate
CID 43623184

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[2-(5-methyl-4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[2-(5-methyl-4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]butanoate (CID 56963943) is methyl (2S)-3-methyl-2-[[2-(5-methyl-4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[2-(5-methyl-4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[2-(5-methyl-4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]butanoate is COC(=O)[C@@H](NC(=O)Cn1cc(C)c(SC)nc1=O)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[2-(5-methyl-4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]butanoate?
The InChIKey is MBQGJOIHGNXURJ-NSHDSACASA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-8(2)11(13(19)21-4)15-10(18)7-17-6-9(3)12(22-5)16-14(17)20/h6,8,11H,7H2,1-5H3,(H,15,18)/t11-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[2-(5-methyl-4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[2-(5-methyl-4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]butanoate has a molecular weight of 327.41 g/mol, XLogP of 0.59, 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-(5-methyl-4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]butanoate is sourced from PubChem (CID 56963943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).