methyl 3-benzylsulfanyl-2-cyclopropyl-2-(propan-2-ylamino)propanoate

C17H25NO2S — CID 63915545

IUPACmethyl 3-benzylsulfanyl-2-cyclopropyl-2-(propan-2-ylamino)propanoate
SMILESCOC(=O)C(CSCc1ccccc1)(NC(C)C)C1CC1
InChIInChI=1S/C17H25NO2S/c1-13(2)18-17(15-9-10-15,16(19)20-3)12-21-11-14-7-5-4-6-8-14/h4-8,13,15,18H,9-12H2,1-3H3
InChIKeyFQGRYHOPSNFEGQ-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.24
Rot. Bonds8

About methyl 3-benzylsulfanyl-2-cyclopropyl-2-(propan-2-ylamino)propanoate

methyl 3-benzylsulfanyl-2-cyclopropyl-2-(propan-2-ylamino)propanoate (PubChem CID 63915545) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is methyl 3-benzylsulfanyl-2-cyclopropyl-2-(propan-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-benzylsulfanyl-2-cyclopropyl-2-(propan-2-ylamino)propanoate
PubChem CID63915545
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Namemethyl 3-benzylsulfanyl-2-cyclopropyl-2-(propan-2-ylamino)propanoate
SMILESCOC(=O)C(CSCc1ccccc1)(NC(C)C)C1CC1
InChIInChI=1S/C17H25NO2S/c1-13(2)18-17(15-9-10-15,16(19)20-3)12-21-11-14-7-5-4-6-8-14/h4-8,13,15,18H,9-12H2,1-3H3
InChIKeyFQGRYHOPSNFEGQ-UHFFFAOYSA-N
XLogP3.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopropyl-3-[(2-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoic acid
CID 63919667
2-cyclopropyl-3-(2-methoxyphenyl)sulfanyl-2-(propan-2-ylamino)propanoic acid
CID 63921033
methyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate
CID 63918885
methyl 2-cyclopropyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)propanoate
CID 63916873
2-cyclopropyl-3-phenylsulfanyl-2-(propan-2-ylamino)propanamide
CID 63916309
methyl 2-cyclopropyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-(propan-2-ylamino)propanoate
CID 106925087
methyl 2-cyclopropyl-3-(3-methylphenoxy)-2-(propan-2-ylamino)propanoate
CID 63918634
2-benzylsulfanyl-2-cyclopropylpropanoic acid
CID 114990259
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 3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate
CID 114791697
methyl 2-amino-2-cyclopropyl-3-[(3-methylphenyl)methylsulfanyl]propanoate
CID 63920654

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzylsulfanyl-2-cyclopropyl-2-(propan-2-ylamino)propanoate?
The IUPAC name of methyl 3-benzylsulfanyl-2-cyclopropyl-2-(propan-2-ylamino)propanoate (CID 63915545) is methyl 3-benzylsulfanyl-2-cyclopropyl-2-(propan-2-ylamino)propanoate.
What is the SMILES notation for methyl 3-benzylsulfanyl-2-cyclopropyl-2-(propan-2-ylamino)propanoate?
The canonical SMILES for methyl 3-benzylsulfanyl-2-cyclopropyl-2-(propan-2-ylamino)propanoate is COC(=O)C(CSCc1ccccc1)(NC(C)C)C1CC1.
What is the InChIKey of methyl 3-benzylsulfanyl-2-cyclopropyl-2-(propan-2-ylamino)propanoate?
The InChIKey is FQGRYHOPSNFEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-13(2)18-17(15-9-10-15,16(19)20-3)12-21-11-14-7-5-4-6-8-14/h4-8,13,15,18H,9-12H2,1-3H3.
What are the key properties of methyl 3-benzylsulfanyl-2-cyclopropyl-2-(propan-2-ylamino)propanoate?
methyl 3-benzylsulfanyl-2-cyclopropyl-2-(propan-2-ylamino)propanoate has a molecular weight of 307.46 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzylsulfanyl-2-cyclopropyl-2-(propan-2-ylamino)propanoate is sourced from PubChem (CID 63915545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).