methyl 4-[methyl(2-phenylsulfanylpropanoyl)amino]butanoate

C15H21NO3S — CID 86917250

IUPACmethyl 4-[methyl(2-phenylsulfanylpropanoyl)amino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)C(C)Sc1ccccc1
InChIInChI=1S/C15H21NO3S/c1-12(20-13-8-5-4-6-9-13)15(18)16(2)11-7-10-14(17)19-3/h4-6,8-9,12H,7,10-11H2,1-3H3
InChIKeyLEMVHIDGPJEIGY-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.58
Rot. Bonds7

About methyl 4-[methyl(2-phenylsulfanylpropanoyl)amino]butanoate

methyl 4-[methyl(2-phenylsulfanylpropanoyl)amino]butanoate (PubChem CID 86917250) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is methyl 4-[methyl(2-phenylsulfanylpropanoyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[methyl(2-phenylsulfanylpropanoyl)amino]butanoate
PubChem CID86917250
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Namemethyl 4-[methyl(2-phenylsulfanylpropanoyl)amino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)C(C)Sc1ccccc1
InChIInChI=1S/C15H21NO3S/c1-12(20-13-8-5-4-6-9-13)15(18)16(2)11-7-10-14(17)19-3/h4-6,8-9,12H,7,10-11H2,1-3H3
InChIKeyLEMVHIDGPJEIGY-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

Analyze methyl 4-[methyl(2-phenylsulfanylpropanoyl)amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(2-amino-3-phenylpropanoyl)-methylamino]butanoate
CID 60947770
methyl 4-[2-methoxypropanoyl(methyl)amino]butanoate
CID 115588181
methyl 4-[methyl(2-phenylsulfanylethyl)amino]butanoate
CID 62013452
3-[2-(4-bromophenyl)sulfanylpropanoyl-methylamino]propanoic acid
CID 119232893
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-phenylsulfanylpropanamide
CID 92683572
methyl 4-[furan-2-carbonyl(methyl)amino]butanoate
CID 60714315
methyl 3-phenylsulfanylbutanoate
CID 10750953
(2S)-N,N-diethyl-2-phenylsulfanylpropanamide
CID 39073889
methyl 4-[[(2R)-2-amino-4-methylpentanoyl]-methylamino]butanoate
CID 93371964
methyl 4-[2-(carbamoylamino)propanoyl-methylamino]butanoate
CID 54943017
methyl 4-methylboranyl-4-phenylsulfanylbutanoate
CID 142153831
(2S)-N-benzyl-N-methyl-2-(4-methylphenyl)sulfanylpropanamide
CID 39074879

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl(2-phenylsulfanylpropanoyl)amino]butanoate?
The IUPAC name of methyl 4-[methyl(2-phenylsulfanylpropanoyl)amino]butanoate (CID 86917250) is methyl 4-[methyl(2-phenylsulfanylpropanoyl)amino]butanoate.
What is the SMILES notation for methyl 4-[methyl(2-phenylsulfanylpropanoyl)amino]butanoate?
The canonical SMILES for methyl 4-[methyl(2-phenylsulfanylpropanoyl)amino]butanoate is COC(=O)CCCN(C)C(=O)C(C)Sc1ccccc1.
What is the InChIKey of methyl 4-[methyl(2-phenylsulfanylpropanoyl)amino]butanoate?
The InChIKey is LEMVHIDGPJEIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-12(20-13-8-5-4-6-9-13)15(18)16(2)11-7-10-14(17)19-3/h4-6,8-9,12H,7,10-11H2,1-3H3.
What are the key properties of methyl 4-[methyl(2-phenylsulfanylpropanoyl)amino]butanoate?
methyl 4-[methyl(2-phenylsulfanylpropanoyl)amino]butanoate 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 4-[methyl(2-phenylsulfanylpropanoyl)amino]butanoate is sourced from PubChem (CID 86917250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).