methyl 2-amino-2-cyclopropyl-3-[(3-methylphenyl)methylsulfanyl]propanoate

C15H21NO2S — CID 63920654

IUPACmethyl 2-amino-2-cyclopropyl-3-[(3-methylphenyl)methylsulfanyl]propanoate
SMILESCOC(=O)C(N)(CSCc1cccc(C)c1)C1CC1
InChIInChI=1S/C15H21NO2S/c1-11-4-3-5-12(8-11)9-19-10-15(16,13-6-7-13)14(17)18-2/h3-5,8,13H,6-7,9-10,16H2,1-2H3
InChIKeyIATZCDBOUMMRLN-UHFFFAOYSA-N
MW279.40 g/mol
LogP2.51
Rot. Bonds6

About methyl 2-amino-2-cyclopropyl-3-[(3-methylphenyl)methylsulfanyl]propanoate

methyl 2-amino-2-cyclopropyl-3-[(3-methylphenyl)methylsulfanyl]propanoate (PubChem CID 63920654) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is methyl 2-amino-2-cyclopropyl-3-[(3-methylphenyl)methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-2-cyclopropyl-3-[(3-methylphenyl)methylsulfanyl]propanoate
PubChem CID63920654
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Namemethyl 2-amino-2-cyclopropyl-3-[(3-methylphenyl)methylsulfanyl]propanoate
SMILESCOC(=O)C(N)(CSCc1cccc(C)c1)C1CC1
InChIInChI=1S/C15H21NO2S/c1-11-4-3-5-12(8-11)9-19-10-15(16,13-6-7-13)14(17)18-2/h3-5,8,13H,6-7,9-10,16H2,1-2H3
InChIKeyIATZCDBOUMMRLN-UHFFFAOYSA-N
XLogP2.51
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-amino-2-cyclopropyl-3-[(3-methylphenyl)methylsulfanyl]propanoate 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 2-(cyclopropylamino)-2-methyl-3-[(3-methylphenyl)methylsulfanyl]propanoate
CID 62766075
ethyl 2-methyl-2-(methylamino)-3-[(3-methylphenyl)methylsulfanyl]propanoate
CID 62764190
methyl 2-amino-2-cyclopropyl-3-(4-methylphenyl)sulfanylpropanoate
CID 63917659
N-(1-amino-2-cyclopropylpropan-2-yl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 119574242
2,2-dimethyl-3-[(3-methylphenyl)methylsulfanyl]propanehydrazide
CID 79631000
2-cyclopropyl-2-(ethylamino)-3-[(3-methylphenyl)methylsulfanyl]propanenitrile
CID 63905591
methyl 3-[(3-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoate
CID 55113317
methyl 2-amino-2-cyclopropyl-3-(3-methylbutylsulfanyl)propanoate
CID 107756174
methyl 2-amino-2-cyclopropyl-3-(3-methoxyphenoxy)propanoate
CID 63918810
methyl 3-benzylsulfanyl-2-cyclopropyl-2-(propan-2-ylamino)propanoate
CID 63915545
ethyl 2-amino-2-cyclopropyl-3-(3-methylphenoxy)propanoate
CID 63919017
3-[(3-methylphenyl)methylsulfanylmethyl]pentan-3-ol
CID 114496280

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-cyclopropyl-3-[(3-methylphenyl)methylsulfanyl]propanoate?
The IUPAC name of methyl 2-amino-2-cyclopropyl-3-[(3-methylphenyl)methylsulfanyl]propanoate (CID 63920654) is methyl 2-amino-2-cyclopropyl-3-[(3-methylphenyl)methylsulfanyl]propanoate.
What is the SMILES notation for methyl 2-amino-2-cyclopropyl-3-[(3-methylphenyl)methylsulfanyl]propanoate?
The canonical SMILES for methyl 2-amino-2-cyclopropyl-3-[(3-methylphenyl)methylsulfanyl]propanoate is COC(=O)C(N)(CSCc1cccc(C)c1)C1CC1.
What is the InChIKey of methyl 2-amino-2-cyclopropyl-3-[(3-methylphenyl)methylsulfanyl]propanoate?
The InChIKey is IATZCDBOUMMRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-11-4-3-5-12(8-11)9-19-10-15(16,13-6-7-13)14(17)18-2/h3-5,8,13H,6-7,9-10,16H2,1-2H3.
What are the key properties of methyl 2-amino-2-cyclopropyl-3-[(3-methylphenyl)methylsulfanyl]propanoate?
methyl 2-amino-2-cyclopropyl-3-[(3-methylphenyl)methylsulfanyl]propanoate has a molecular weight of 279.40 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-cyclopropyl-3-[(3-methylphenyl)methylsulfanyl]propanoate is sourced from PubChem (CID 63920654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).