3-(2-amino-4-methoxycarbonylphenyl)sulfanylpropanoic acid

C11H13NO4S — CID 145147902

IUPAC3-(2-amino-4-methoxycarbonylphenyl)sulfanylpropanoic acid
SMILESCOC(=O)c1ccc(SCCC(=O)O)c(N)c1
InChIInChI=1S/C11H13NO4S/c1-16-11(15)7-2-3-9(8(12)6-7)17-5-4-10(13)14/h2-3,6H,4-5,12H2,1H3,(H,13,14)
InChIKeyZZQIXTIUOTTWFG-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.62
Rot. Bonds5

About 3-(2-amino-4-methoxycarbonylphenyl)sulfanylpropanoic acid

3-(2-amino-4-methoxycarbonylphenyl)sulfanylpropanoic acid (PubChem CID 145147902) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 3-(2-amino-4-methoxycarbonylphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(2-amino-4-methoxycarbonylphenyl)sulfanylpropanoic acid
PubChem CID145147902
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name3-(2-amino-4-methoxycarbonylphenyl)sulfanylpropanoic acid
SMILESCOC(=O)c1ccc(SCCC(=O)O)c(N)c1
InChIInChI=1S/C11H13NO4S/c1-16-11(15)7-2-3-9(8(12)6-7)17-5-4-10(13)14/h2-3,6H,4-5,12H2,1H3,(H,13,14)
InChIKeyZZQIXTIUOTTWFG-UHFFFAOYSA-N
XLogP1.62
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.62
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 3-amino-4-pentylsulfanylbenzoate
CID 107752910
methyl 3-amino-4-benzylsulfanylbenzoate
CID 61312286
methyl 3-amino-4-[(4-chlorophenyl)methylsulfanyl]benzoate
CID 114790821
3-(2-amino-4-methoxycarbonylphenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 175163390
3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 61320071
3-amino-4-(2-methoxyethylsulfanyl)benzamide
CID 43448635
methyl 3-amino-4-(4-hydroxybutan-2-ylsulfanyl)benzoate
CID 66136835
3-amino-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878745
methyl 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoate
CID 28942620
3-(2-amino-4-phenylmethoxyphenyl)sulfanylpropanoic acid
CID 123522438
methyl 3-amino-4-(4-chloro-2-methylbutan-2-yl)sulfanylbenzoate
CID 67242880
3-amino-4-propylsulfanylbenzamide
CID 43448627

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-methoxycarbonylphenyl)sulfanylpropanoic acid?
The IUPAC name of 3-(2-amino-4-methoxycarbonylphenyl)sulfanylpropanoic acid (CID 145147902) is 3-(2-amino-4-methoxycarbonylphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(2-amino-4-methoxycarbonylphenyl)sulfanylpropanoic acid?
The canonical SMILES for 3-(2-amino-4-methoxycarbonylphenyl)sulfanylpropanoic acid is COC(=O)c1ccc(SCCC(=O)O)c(N)c1.
What is the InChIKey of 3-(2-amino-4-methoxycarbonylphenyl)sulfanylpropanoic acid?
The InChIKey is ZZQIXTIUOTTWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-16-11(15)7-2-3-9(8(12)6-7)17-5-4-10(13)14/h2-3,6H,4-5,12H2,1H3,(H,13,14).
What are the key properties of 3-(2-amino-4-methoxycarbonylphenyl)sulfanylpropanoic acid?
3-(2-amino-4-methoxycarbonylphenyl)sulfanylpropanoic acid has a molecular weight of 255.29 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-methoxycarbonylphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 145147902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).