ethyl 2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoate

C13H19NO2S — CID 46769500

IUPACethyl 2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoate
SMILESCCOC(=O)C(N)CSCc1ccc(C)cc1
InChIInChI=1S/C13H19NO2S/c1-3-16-13(15)12(14)9-17-8-11-6-4-10(2)5-7-11/h4-7,12H,3,8-9,14H2,1-2H3
InChIKeyVRNPBWUYZOLOMT-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.12
Rot. Bonds6

About ethyl 2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoate

ethyl 2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoate (PubChem CID 46769500) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is ethyl 2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoate
PubChem CID46769500
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Nameethyl 2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoate
SMILESCCOC(=O)C(N)CSCc1ccc(C)cc1
InChIInChI=1S/C13H19NO2S/c1-3-16-13(15)12(14)9-17-8-11-6-4-10(2)5-7-11/h4-7,12H,3,8-9,14H2,1-2H3
InChIKeyVRNPBWUYZOLOMT-UHFFFAOYSA-N
XLogP2.12
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-amino-3-[(4-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

ethyl 3-[[2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]propanoate
CID 10041948
ethyl (2R)-2-amino-3-(thiophen-3-ylmethylsulfanyl)propanoate;hydrochloride
CID 70050788
(2R)-2-amino-3-[(4-propylphenyl)methylsulfanyl]propanoic acid
CID 15453666
ethyl 2-amino-3-[(3-cyano-4-fluorophenyl)methylsulfanyl]propanoate
CID 107881654
(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 7009563
benzyl (2R)-2-[[(2S)-2-[[(2R)-2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-[(4-methylphenyl)methylsulfanyl]propanoate
CID 10393949
butoxycarbonyl (2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
CID 22800075
ethyl 2-amino-3-[(5-bromo-2-pyridinyl)methylsulfanyl]propanoate
CID 104797580
methyl 2-amino-3-[(4-nitrophenyl)methylsulfanyl]propanoate
CID 6431761
2-amino-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid
CID 43085414
ethyl (2R)-2-amino-3-[[(2R)-2-amino-3-ethoxy-3-oxopropyl]disulfanyl]propanoate
CID 6993069
ethyl 2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoate
CID 11426

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoate?
The IUPAC name of ethyl 2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoate (CID 46769500) is ethyl 2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoate.
What is the SMILES notation for ethyl 2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoate?
The canonical SMILES for ethyl 2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoate is CCOC(=O)C(N)CSCc1ccc(C)cc1.
What is the InChIKey of ethyl 2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoate?
The InChIKey is VRNPBWUYZOLOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-3-16-13(15)12(14)9-17-8-11-6-4-10(2)5-7-11/h4-7,12H,3,8-9,14H2,1-2H3.
What are the key properties of ethyl 2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoate?
ethyl 2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoate has a molecular weight of 253.37 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoate is sourced from PubChem (CID 46769500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).