methyl 2-acetamido-3-(3-amino-2-methylphenyl)sulfanylpropanoate

C13H18N2O3S — CID 79143989

IUPACmethyl 2-acetamido-3-(3-amino-2-methylphenyl)sulfanylpropanoate
SMILESCOC(=O)C(CSc1cccc(N)c1C)NC(C)=O
InChIInChI=1S/C13H18N2O3S/c1-8-10(14)5-4-6-12(8)19-7-11(13(17)18-3)15-9(2)16/h4-6,11H,7,14H2,1-3H3,(H,15,16)
InChIKeyXIRQSWLGCGVPGY-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.35
Rot. Bonds5

About methyl 2-acetamido-3-(3-amino-2-methylphenyl)sulfanylpropanoate

methyl 2-acetamido-3-(3-amino-2-methylphenyl)sulfanylpropanoate (PubChem CID 79143989) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is methyl 2-acetamido-3-(3-amino-2-methylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(3-amino-2-methylphenyl)sulfanylpropanoate
PubChem CID79143989
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Namemethyl 2-acetamido-3-(3-amino-2-methylphenyl)sulfanylpropanoate
SMILESCOC(=O)C(CSc1cccc(N)c1C)NC(C)=O
InChIInChI=1S/C13H18N2O3S/c1-8-10(14)5-4-6-12(8)19-7-11(13(17)18-3)15-9(2)16/h4-6,11H,7,14H2,1-3H3,(H,15,16)
InChIKeyXIRQSWLGCGVPGY-UHFFFAOYSA-N
XLogP1.35
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-acetamido-3-phenylsulfanylpropanoate
CID 2723737
2-amino-3-(3-amino-2-methylphenyl)sulfanylpropanoic acid
CID 79143906
methyl 2-acetamido-3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 65442211
2-acetamido-3-(2-amino-3-methylphenyl)sulfanylpropanoic acid
CID 79146960
2-(3-amino-2-methylphenyl)sulfanylacetohydrazide
CID 79140854
methyl (2R)-2-acetamido-3-methylsulfanylpropanoate
CID 13059384
methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 54565842
methyl 2-acetamido-3-propan-2-ylsulfanylpropanoate
CID 58759760
methyl 2-acetamido-3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]propanoate
CID 65443394
methyl 2-acetamido-3-(2,6-dimethylphenoxy)propanoate
CID 65441985
methyl (2R)-2-acetamido-3-(2-phenylethynylsulfanyl)propanoate
CID 156769302
methyl 2-acetamido-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
CID 65442411

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(3-amino-2-methylphenyl)sulfanylpropanoate?
The IUPAC name of methyl 2-acetamido-3-(3-amino-2-methylphenyl)sulfanylpropanoate (CID 79143989) is methyl 2-acetamido-3-(3-amino-2-methylphenyl)sulfanylpropanoate.
What is the SMILES notation for methyl 2-acetamido-3-(3-amino-2-methylphenyl)sulfanylpropanoate?
The canonical SMILES for methyl 2-acetamido-3-(3-amino-2-methylphenyl)sulfanylpropanoate is COC(=O)C(CSc1cccc(N)c1C)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(3-amino-2-methylphenyl)sulfanylpropanoate?
The InChIKey is XIRQSWLGCGVPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-8-10(14)5-4-6-12(8)19-7-11(13(17)18-3)15-9(2)16/h4-6,11H,7,14H2,1-3H3,(H,15,16).
What are the key properties of methyl 2-acetamido-3-(3-amino-2-methylphenyl)sulfanylpropanoate?
methyl 2-acetamido-3-(3-amino-2-methylphenyl)sulfanylpropanoate has a molecular weight of 282.37 g/mol, XLogP of 1.35, 5 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-amino-2-methylphenyl)sulfanylpropanoate is sourced from PubChem (CID 79143989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).