methyl 2-cyclopropyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(propan-2-ylamino)propanoate

C14H22N2O3S — CID 106925087

IUPACmethyl 2-cyclopropyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(propan-2-ylamino)propanoate
SMILESCOC(=O)C(CSc1nc(C)co1)(NC(C)C)C1CC1
InChIInChI=1S/C14H22N2O3S/c1-9(2)16-14(11-5-6-11,12(17)18-4)8-20-13-15-10(3)7-19-13/h7,9,11,16H,5-6,8H2,1-4H3
InChIKeyPTMXLXZVXVWZQU-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.39
Rot. Bonds7

About methyl 2-cyclopropyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(propan-2-ylamino)propanoate

methyl 2-cyclopropyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(propan-2-ylamino)propanoate (PubChem CID 106925087) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is methyl 2-cyclopropyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(propan-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-cyclopropyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(propan-2-ylamino)propanoate
PubChem CID106925087
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Namemethyl 2-cyclopropyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(propan-2-ylamino)propanoate
SMILESCOC(=O)C(CSc1nc(C)co1)(NC(C)C)C1CC1
InChIInChI=1S/C14H22N2O3S/c1-9(2)16-14(11-5-6-11,12(17)18-4)8-20-13-15-10(3)7-19-13/h7,9,11,16H,5-6,8H2,1-4H3
InChIKeyPTMXLXZVXVWZQU-UHFFFAOYSA-N
XLogP2.39
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-cyclopropyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(propan-2-ylamino)propanoate with MolForge

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Related Compounds

2-cyclopropyl-2-(ethylamino)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propanamide
CID 106925112
methyl 2-cyclopropyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)propanoate
CID 63916873
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
methyl 2-cyclopropyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanoate
CID 107782150
2-methyl-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(propan-2-ylamino)hexanoic acid
CID 106925284
2-(cyclobutylmethylsulfanyl)-4-methyl-1,3-oxazole
CID 131203577
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(5-methylpyrimidin-2-yl)sulfanylpropanoate
CID 63919069
2-cyclopropyl-3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)propanoic acid
CID 63918882
methyl 2-cyclopropyl-3-[(2-methylpropan-2-yl)oxy]-2-(propan-2-ylamino)propanoate
CID 63921517
ethyl 2-cyclopropyl-3-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)propanoate
CID 63916082
methyl 2-cyclopropyl-2-(propan-2-ylamino)propanoate
CID 60786156

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopropyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(propan-2-ylamino)propanoate?
The IUPAC name of methyl 2-cyclopropyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(propan-2-ylamino)propanoate (CID 106925087) is methyl 2-cyclopropyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(propan-2-ylamino)propanoate.
What is the SMILES notation for methyl 2-cyclopropyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(propan-2-ylamino)propanoate?
The canonical SMILES for methyl 2-cyclopropyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(propan-2-ylamino)propanoate is COC(=O)C(CSc1nc(C)co1)(NC(C)C)C1CC1.
What is the InChIKey of methyl 2-cyclopropyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(propan-2-ylamino)propanoate?
The InChIKey is PTMXLXZVXVWZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-9(2)16-14(11-5-6-11,12(17)18-4)8-20-13-15-10(3)7-19-13/h7,9,11,16H,5-6,8H2,1-4H3.
What are the key properties of methyl 2-cyclopropyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(propan-2-ylamino)propanoate?
methyl 2-cyclopropyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(propan-2-ylamino)propanoate has a molecular weight of 298.41 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopropyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(propan-2-ylamino)propanoate is sourced from PubChem (CID 106925087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).