methyl 2-[3-phenylsulfanylpropanoyl(propan-2-yl)amino]acetate

C15H21NO3S — CID 60767024

IUPACmethyl 2-[3-phenylsulfanylpropanoyl(propan-2-yl)amino]acetate
SMILESCOC(=O)CN(C(=O)CCSc1ccccc1)C(C)C
InChIInChI=1S/C15H21NO3S/c1-12(2)16(11-15(18)19-3)14(17)9-10-20-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3
InChIKeyMLBRROADJBEKIR-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.58
Rot. Bonds7

About methyl 2-[3-phenylsulfanylpropanoyl(propan-2-yl)amino]acetate

methyl 2-[3-phenylsulfanylpropanoyl(propan-2-yl)amino]acetate (PubChem CID 60767024) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is methyl 2-[3-phenylsulfanylpropanoyl(propan-2-yl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[3-phenylsulfanylpropanoyl(propan-2-yl)amino]acetate
PubChem CID60767024
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Namemethyl 2-[3-phenylsulfanylpropanoyl(propan-2-yl)amino]acetate
SMILESCOC(=O)CN(C(=O)CCSc1ccccc1)C(C)C
InChIInChI=1S/C15H21NO3S/c1-12(2)16(11-15(18)19-3)14(17)9-10-20-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3
InChIKeyMLBRROADJBEKIR-UHFFFAOYSA-N
XLogP2.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[ethyl(3-phenylsulfanylpropanoyl)amino]acetate
CID 54979234
methyl 2-[[(2R)-2-amino-2-phenylacetyl]-propan-2-ylamino]acetate
CID 61164332
methyl 2-[3-aminopropanoyl(propan-2-yl)amino]acetate
CID 60946562
methyl 2-[[2-(4-phenylphenyl)acetyl]-propan-2-ylamino]acetate
CID 78878003
3-[3-(4-methylphenyl)sulfanylpropanoyl-propan-2-ylamino]propanoic acid
CID 60830242
methyl 2-[3-(4-methylphenoxy)propanoyl-propan-2-ylamino]acetate
CID 60779371
2-[3-(2-chlorophenyl)sulfanylpropanoyl-propan-2-ylamino]acetic acid
CID 60832198
(2R)-2-[benzyl(3-phenylsulfanylpropanoyl)amino]-N-[(2R)-butan-2-yl]propanamide
CID 100516233
(2R)-2-[benzyl(3-phenylsulfanylpropanoyl)amino]-N-[(2S)-butan-2-yl]propanamide
CID 100516244
(2S)-2-[benzyl(3-phenylsulfanylpropanoyl)amino]-N-[(2R)-butan-2-yl]propanamide
CID 100516253
N-(2-hydroxypropyl)-N-methyl-3-phenylsulfanylpropanamide
CID 62335552
methyl 2-[3-(4-bromophenyl)sulfanylpropanoyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 56581084

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-phenylsulfanylpropanoyl(propan-2-yl)amino]acetate?
The IUPAC name of methyl 2-[3-phenylsulfanylpropanoyl(propan-2-yl)amino]acetate (CID 60767024) is methyl 2-[3-phenylsulfanylpropanoyl(propan-2-yl)amino]acetate.
What is the SMILES notation for methyl 2-[3-phenylsulfanylpropanoyl(propan-2-yl)amino]acetate?
The canonical SMILES for methyl 2-[3-phenylsulfanylpropanoyl(propan-2-yl)amino]acetate is COC(=O)CN(C(=O)CCSc1ccccc1)C(C)C.
What is the InChIKey of methyl 2-[3-phenylsulfanylpropanoyl(propan-2-yl)amino]acetate?
The InChIKey is MLBRROADJBEKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-12(2)16(11-15(18)19-3)14(17)9-10-20-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3.
What are the key properties of methyl 2-[3-phenylsulfanylpropanoyl(propan-2-yl)amino]acetate?
methyl 2-[3-phenylsulfanylpropanoyl(propan-2-yl)amino]acetate has a molecular weight of 295.40 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-phenylsulfanylpropanoyl(propan-2-yl)amino]acetate is sourced from PubChem (CID 60767024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).