methyl 3-[(4-amino-2-methoxyphenyl)methylsulfanyl]propanoate

C12H17NO3S — CID 114112310

IUPACmethyl 3-[(4-amino-2-methoxyphenyl)methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1ccc(N)cc1OC
InChIInChI=1S/C12H17NO3S/c1-15-11-7-10(13)4-3-9(11)8-17-6-5-12(14)16-2/h3-4,7H,5-6,8,13H2,1-2H3
InChIKeyUAWKGBRCTFTART-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.07
Rot. Bonds6

About methyl 3-[(4-amino-2-methoxyphenyl)methylsulfanyl]propanoate

methyl 3-[(4-amino-2-methoxyphenyl)methylsulfanyl]propanoate (PubChem CID 114112310) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is methyl 3-[(4-amino-2-methoxyphenyl)methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-amino-2-methoxyphenyl)methylsulfanyl]propanoate
PubChem CID114112310
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Namemethyl 3-[(4-amino-2-methoxyphenyl)methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1ccc(N)cc1OC
InChIInChI=1S/C12H17NO3S/c1-15-11-7-10(13)4-3-9(11)8-17-6-5-12(14)16-2/h3-4,7H,5-6,8,13H2,1-2H3
InChIKeyUAWKGBRCTFTART-UHFFFAOYSA-N
XLogP2.07
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 3-[(4-amino-2-methoxyphenyl)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 3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]propanoate
CID 43617731
methyl 3-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]propanoate
CID 64613313
methyl 3-(5-amino-2-methoxyphenoxy)propanoate
CID 63948668
methyl 2-[(4-amino-2-bromophenyl)methylsulfanyl]acetate
CID 60791696
methyl 3-[(2-amino-3-pyridinyl)methylsulfanyl]propanoate
CID 62466963
methyl 3-[(6-amino-1H-benzimidazol-2-yl)methylsulfanyl]propanoate
CID 43617726
(4-amino-2-methoxyphenyl)methanesulfonic acid
CID 139537446
methyl 3-[[3-[[2-(4-aminophenyl)acetyl]amino]phenyl]methylsulfanyl]propanoate
CID 119775577
methyl 3-[3-(5-amino-2-methylanilino)-3-oxopropyl]sulfanylpropanoate
CID 43617765
methyl 3-(4-amino-2-methylphenyl)propanoate
CID 54187007
ethyl 2-[3-(4-amino-2-methoxyanilino)-3-oxopropyl]sulfanylacetate
CID 43618313
2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]benzoic acid
CID 43423006

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-amino-2-methoxyphenyl)methylsulfanyl]propanoate?
The IUPAC name of methyl 3-[(4-amino-2-methoxyphenyl)methylsulfanyl]propanoate (CID 114112310) is methyl 3-[(4-amino-2-methoxyphenyl)methylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[(4-amino-2-methoxyphenyl)methylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[(4-amino-2-methoxyphenyl)methylsulfanyl]propanoate is COC(=O)CCSCc1ccc(N)cc1OC.
What is the InChIKey of methyl 3-[(4-amino-2-methoxyphenyl)methylsulfanyl]propanoate?
The InChIKey is UAWKGBRCTFTART-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-15-11-7-10(13)4-3-9(11)8-17-6-5-12(14)16-2/h3-4,7H,5-6,8,13H2,1-2H3.
What are the key properties of methyl 3-[(4-amino-2-methoxyphenyl)methylsulfanyl]propanoate?
methyl 3-[(4-amino-2-methoxyphenyl)methylsulfanyl]propanoate has a molecular weight of 255.34 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-amino-2-methoxyphenyl)methylsulfanyl]propanoate is sourced from PubChem (CID 114112310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).