methyl 2-methyl-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)pentanoate

C14H23N3O3S — CID 64711192

IUPACmethyl 2-methyl-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)pentanoate
SMILESCOC(=O)C(C)(CC(C)Sc1nccc(=O)[nH]1)NC(C)C
InChIInChI=1S/C14H23N3O3S/c1-9(2)17-14(4,12(19)20-5)8-10(3)21-13-15-7-6-11(18)16-13/h6-7,9-10,17H,8H2,1-5H3,(H,15,16,18)
InChIKeyGSERBPVNWNBKJS-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.57
Rot. Bonds7

About methyl 2-methyl-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)pentanoate

methyl 2-methyl-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)pentanoate (PubChem CID 64711192) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is methyl 2-methyl-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)pentanoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)pentanoate
PubChem CID64711192
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Namemethyl 2-methyl-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)pentanoate
SMILESCOC(=O)C(C)(CC(C)Sc1nccc(=O)[nH]1)NC(C)C
InChIInChI=1S/C14H23N3O3S/c1-9(2)17-14(4,12(19)20-5)8-10(3)21-13-15-7-6-11(18)16-13/h6-7,9-10,17H,8H2,1-5H3,(H,15,16,18)
InChIKeyGSERBPVNWNBKJS-UHFFFAOYSA-N
XLogP1.57
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-methyl-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)pentanoate with MolForge

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Related Compounds

methyl 4-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 107781939
methyl 4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoate
CID 64703569
methyl 2-cyclopropyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)propanoate
CID 63916873
methyl 2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propan-2-ylamino)pentanoate
CID 64703307
methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate
CID 64704927
methyl 2-methyl-2-(propan-2-ylamino)-4-propan-2-ylsulfanylpentanoate
CID 64709746
3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanenitrile
CID 60915039
methyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)pentanoate
CID 64710020
methyl 2-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
CID 110379512
methyl 2-(cyclopropylamino)-2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)pentanoate
CID 64709876
methyl 2-bromo-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 81092562
methyl 4-[(3-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 64703168

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)pentanoate?
The IUPAC name of methyl 2-methyl-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)pentanoate (CID 64711192) is methyl 2-methyl-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)pentanoate.
What is the SMILES notation for methyl 2-methyl-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)pentanoate?
The canonical SMILES for methyl 2-methyl-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)pentanoate is COC(=O)C(C)(CC(C)Sc1nccc(=O)[nH]1)NC(C)C.
What is the InChIKey of methyl 2-methyl-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)pentanoate?
The InChIKey is GSERBPVNWNBKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-9(2)17-14(4,12(19)20-5)8-10(3)21-13-15-7-6-11(18)16-13/h6-7,9-10,17H,8H2,1-5H3,(H,15,16,18).
What are the key properties of methyl 2-methyl-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)pentanoate?
methyl 2-methyl-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)pentanoate has a molecular weight of 313.42 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)pentanoate is sourced from PubChem (CID 64711192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).