methyl (2S)-4-methyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]pentanoate

C14H21N3O4S — CID 135764211

IUPACmethyl (2S)-4-methyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CSc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C14H21N3O4S/c1-8(2)5-10(13(20)21-4)16-12(19)7-22-14-15-9(3)6-11(18)17-14/h6,8,10H,5,7H2,1-4H3,(H,16,19)(H,15,17,18)/t10-/m0/s1
InChIKeyHASWHKLHHFYYAA-JTQLQIEISA-N
MW327.41 g/mol
LogP0.87
Rot. Bonds7

About methyl (2S)-4-methyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]pentanoate

methyl (2S)-4-methyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]pentanoate (PubChem CID 135764211) 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-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]pentanoate
PubChem CID135764211
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Namemethyl (2S)-4-methyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CSc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C14H21N3O4S/c1-8(2)5-10(13(20)21-4)16-12(19)7-22-14-15-9(3)6-11(18)17-14/h6,8,10H,5,7H2,1-4H3,(H,16,19)(H,15,17,18)/t10-/m0/s1
InChIKeyHASWHKLHHFYYAA-JTQLQIEISA-N
XLogP0.87
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]pentanoate (CID 135764211) is methyl (2S)-4-methyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]pentanoate is COC(=O)[C@H](CC(C)C)NC(=O)CSc1nc(C)cc(=O)[nH]1.
What is the InChIKey of methyl (2S)-4-methyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]pentanoate?
The InChIKey is HASWHKLHHFYYAA-JTQLQIEISA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-8(2)5-10(13(20)21-4)16-12(19)7-22-14-15-9(3)6-11(18)17-14/h6,8,10H,5,7H2,1-4H3,(H,16,19)(H,15,17,18)/t10-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]pentanoate?
methyl (2S)-4-methyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]pentanoate has a molecular weight of 327.41 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]pentanoate is sourced from PubChem (CID 135764211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).