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

C14H21N3O4S — CID 56963837

IUPACmethyl (2S)-4-methyl-2-[[2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)Cn1ccc(SC)nc1=O
InChIInChI=1S/C14H21N3O4S/c1-9(2)7-10(13(19)21-3)15-11(18)8-17-6-5-12(22-4)16-14(17)20/h5-6,9-10H,7-8H2,1-4H3,(H,15,18)/t10-/m0/s1
InChIKeyTZMJOKGKTNOQQQ-JTQLQIEISA-N
MW327.41 g/mol
LogP0.67
Rot. Bonds7

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

methyl (2S)-4-methyl-2-[[2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]pentanoate (PubChem CID 56963837) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[[2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[[2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]pentanoate
PubChem CID56963837
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Namemethyl (2S)-4-methyl-2-[[2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)Cn1ccc(SC)nc1=O
InChIInChI=1S/C14H21N3O4S/c1-9(2)7-10(13(19)21-3)15-11(18)8-17-6-5-12(22-4)16-14(17)20/h5-6,9-10H,7-8H2,1-4H3,(H,15,18)/t10-/m0/s1
InChIKeyTZMJOKGKTNOQQQ-JTQLQIEISA-N
XLogP0.67
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl (2S)-3-methyl-2-[[2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]butanoate
CID 56963836
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 4-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoate
CID 43431552

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[[2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[[2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]pentanoate (CID 56963837) is methyl (2S)-4-methyl-2-[[2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[[2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[[2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]pentanoate is COC(=O)[C@H](CC(C)C)NC(=O)Cn1ccc(SC)nc1=O.
What is the InChIKey of methyl (2S)-4-methyl-2-[[2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]pentanoate?
The InChIKey is TZMJOKGKTNOQQQ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-9(2)7-10(13(19)21-3)15-11(18)8-17-6-5-12(22-4)16-14(17)20/h5-6,9-10H,7-8H2,1-4H3,(H,15,18)/t10-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[[2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]pentanoate?
methyl (2S)-4-methyl-2-[[2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]pentanoate has a molecular weight of 327.41 g/mol, XLogP of 0.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[[2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetyl]amino]pentanoate is sourced from PubChem (CID 56963837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).