methyl 2-cyclopropyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)propanoate

C14H21N3O3S — CID 63916873

IUPACmethyl 2-cyclopropyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)propanoate
SMILESCOC(=O)C(CSc1nccc(=O)[nH]1)(NC(C)C)C1CC1
InChIInChI=1S/C14H21N3O3S/c1-9(2)17-14(10-4-5-10,12(19)20-3)8-21-13-15-7-6-11(18)16-13/h6-7,9-10,17H,4-5,8H2,1-3H3,(H,15,16,18)
InChIKeyXUDNQZNDEZUCJC-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.18
Rot. Bonds7

About methyl 2-cyclopropyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)propanoate

methyl 2-cyclopropyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)propanoate (PubChem CID 63916873) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is methyl 2-cyclopropyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-cyclopropyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)propanoate
PubChem CID63916873
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Namemethyl 2-cyclopropyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)propanoate
SMILESCOC(=O)C(CSc1nccc(=O)[nH]1)(NC(C)C)C1CC1
InChIInChI=1S/C14H21N3O3S/c1-9(2)17-14(10-4-5-10,12(19)20-3)8-21-13-15-7-6-11(18)16-13/h6-7,9-10,17H,4-5,8H2,1-3H3,(H,15,16,18)
InChIKeyXUDNQZNDEZUCJC-UHFFFAOYSA-N
XLogP1.18
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-cyclopropyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)propanoate with MolForge

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Related Compounds

2-cyclopropyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propylamino)propanamide
CID 63916084
methyl 2-methyl-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)pentanoate
CID 64711192
methyl 2-cyclopropyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(propan-2-ylamino)propanoate
CID 106925087
methyl 3-benzylsulfanyl-2-cyclopropyl-2-(propan-2-ylamino)propanoate
CID 63915545
ethyl 2-cyclopropyl-2-(propan-2-ylamino)-3-pyrimidin-2-ylsulfanylpropanoate
CID 63915936
2-cyclopropyl-2-(methylamino)-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanenitrile
CID 63908641
methyl 2-cyclopropyl-2-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate
CID 63915739
2-cyclopropyl-2-(propan-2-ylamino)-3-pyrimidin-2-ylsulfanylpropanamide
CID 63918441
2-cyclopropyl-3-(2-methoxyphenyl)sulfanyl-2-(propan-2-ylamino)propanoic acid
CID 63921033
methyl 2-cyclopropyl-3-(3-methylphenoxy)-2-(propan-2-ylamino)propanoate
CID 63918634
N-[(1S,2R)-2-methylcyclohexyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 860090
methyl 2-cyclopropyl-3-[(2-methylpropan-2-yl)oxy]-2-(propan-2-ylamino)propanoate
CID 63921517

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopropyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)propanoate?
The IUPAC name of methyl 2-cyclopropyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)propanoate (CID 63916873) is methyl 2-cyclopropyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)propanoate.
What is the SMILES notation for methyl 2-cyclopropyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)propanoate?
The canonical SMILES for methyl 2-cyclopropyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)propanoate is COC(=O)C(CSc1nccc(=O)[nH]1)(NC(C)C)C1CC1.
What is the InChIKey of methyl 2-cyclopropyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)propanoate?
The InChIKey is XUDNQZNDEZUCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-9(2)17-14(10-4-5-10,12(19)20-3)8-21-13-15-7-6-11(18)16-13/h6-7,9-10,17H,4-5,8H2,1-3H3,(H,15,16,18).
What are the key properties of methyl 2-cyclopropyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)propanoate?
methyl 2-cyclopropyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)propanoate has a molecular weight of 311.41 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopropyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)propanoate is sourced from PubChem (CID 63916873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).