methyl 2-acetamido-3-(3-methylsulfanylanilino)propanoate

C13H18N2O3S — CID 103231474

IUPACmethyl 2-acetamido-3-(3-methylsulfanylanilino)propanoate
SMILESCOC(=O)C(CNc1cccc(SC)c1)NC(C)=O
InChIInChI=1S/C13H18N2O3S/c1-9(16)15-12(13(17)18-2)8-14-10-5-4-6-11(7-10)19-3/h4-7,12,14H,8H2,1-3H3,(H,15,16)
InChIKeyMROGBTSSGOKYDB-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.50
Rot. Bonds6

About methyl 2-acetamido-3-(3-methylsulfanylanilino)propanoate

methyl 2-acetamido-3-(3-methylsulfanylanilino)propanoate (PubChem CID 103231474) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is methyl 2-acetamido-3-(3-methylsulfanylanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(3-methylsulfanylanilino)propanoate
PubChem CID103231474
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Namemethyl 2-acetamido-3-(3-methylsulfanylanilino)propanoate
SMILESCOC(=O)C(CNc1cccc(SC)c1)NC(C)=O
InChIInChI=1S/C13H18N2O3S/c1-9(16)15-12(13(17)18-2)8-14-10-5-4-6-11(7-10)19-3/h4-7,12,14H,8H2,1-3H3,(H,15,16)
InChIKeyMROGBTSSGOKYDB-UHFFFAOYSA-N
XLogP1.50
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-acetamido-3-(3,4-dimethylanilino)propanoate
CID 103234166
methyl 2-acetamido-3-(3,4-dimethoxyanilino)propanoate
CID 103232986
methyl 2-acetamido-3-(3,4-dicyanoanilino)propanoate
CID 107791353
1-methoxy-3-(3-methylsulfanylanilino)propan-2-ol
CID 63928358
methyl 2-acetamido-3-(4-propan-2-yloxyanilino)propanoate
CID 103236649
1-chloro-3-(3-methylsulfanylanilino)propan-2-ol
CID 168600816
3-(3-methylsulfanylanilino)propane-1,2-diol
CID 76891537
N-(2-ethylbutyl)-3-methylsulfanylaniline
CID 29289769
methyl (2R)-2-acetamido-3-phenylsulfanylpropanoate
CID 2723737
methyl 4-(3-methylsulfanylanilino)butanoate
CID 43377793
2-acetamido-3-(3-chloroanilino)propanoic acid
CID 64581658
methyl 2-acetamido-3-(4-butylanilino)propanoate
CID 103237589

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(3-methylsulfanylanilino)propanoate?
The IUPAC name of methyl 2-acetamido-3-(3-methylsulfanylanilino)propanoate (CID 103231474) is methyl 2-acetamido-3-(3-methylsulfanylanilino)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(3-methylsulfanylanilino)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(3-methylsulfanylanilino)propanoate is COC(=O)C(CNc1cccc(SC)c1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(3-methylsulfanylanilino)propanoate?
The InChIKey is MROGBTSSGOKYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-9(16)15-12(13(17)18-2)8-14-10-5-4-6-11(7-10)19-3/h4-7,12,14H,8H2,1-3H3,(H,15,16).
What are the key properties of methyl 2-acetamido-3-(3-methylsulfanylanilino)propanoate?
methyl 2-acetamido-3-(3-methylsulfanylanilino)propanoate has a molecular weight of 282.37 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(3-methylsulfanylanilino)propanoate is sourced from PubChem (CID 103231474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).