3-methylsulfanylpropyl 2-amino-5-methoxybenzoate

C12H17NO3S — CID 113344029

IUPAC3-methylsulfanylpropyl 2-amino-5-methoxybenzoate
SMILESCOc1ccc(N)c(C(=O)OCCCSC)c1
InChIInChI=1S/C12H17NO3S/c1-15-9-4-5-11(13)10(8-9)12(14)16-6-3-7-17-2/h4-5,8H,3,6-7,13H2,1-2H3
InChIKeyDGQICBUVWPSRFJ-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.19
Rot. Bonds6

About 3-methylsulfanylpropyl 2-amino-5-methoxybenzoate

3-methylsulfanylpropyl 2-amino-5-methoxybenzoate (PubChem CID 113344029) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 3-methylsulfanylpropyl 2-amino-5-methoxybenzoate.

Molecular Properties

Compound Name3-methylsulfanylpropyl 2-amino-5-methoxybenzoate
PubChem CID113344029
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name3-methylsulfanylpropyl 2-amino-5-methoxybenzoate
SMILESCOc1ccc(N)c(C(=O)OCCCSC)c1
InChIInChI=1S/C12H17NO3S/c1-15-9-4-5-11(13)10(8-9)12(14)16-6-3-7-17-2/h4-5,8H,3,6-7,13H2,1-2H3
InChIKeyDGQICBUVWPSRFJ-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
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'}

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Related Compounds

propyl 2-amino-5-methoxybenzoate
CID 60837149
methyl 2-amino-5-methoxybenzoate
CID 13052275
3-methylsulfanylpropyl 3-amino-2-methoxybenzoate
CID 113474101
2-(3-methylbutoxy)ethyl 2-amino-5-methoxybenzoate
CID 61484696
[3-(ethylamino)-3-oxopropyl] 2-amino-5-methoxybenzoate
CID 62325038
2-amino-5-methoxybenzoic acid;hydrochloride
CID 15618229
(4-fluorophenyl)methyl 2-amino-5-methoxybenzoate
CID 61321680
(2R)-2-[(2-amino-5-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104909181
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-amino-5-methoxybenzoate
CID 61489345
2-amino-5-methoxybenzamide;ethane
CID 142071126
1,3-thiazol-5-ylmethyl 2-amino-5-methoxybenzoate
CID 112643715
butyl 2-amino-5-[(4-amino-3-butoxycarbonylphenyl)methyl]benzoate
CID 101384340

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylpropyl 2-amino-5-methoxybenzoate?
The IUPAC name of 3-methylsulfanylpropyl 2-amino-5-methoxybenzoate (CID 113344029) is 3-methylsulfanylpropyl 2-amino-5-methoxybenzoate.
What is the SMILES notation for 3-methylsulfanylpropyl 2-amino-5-methoxybenzoate?
The canonical SMILES for 3-methylsulfanylpropyl 2-amino-5-methoxybenzoate is COc1ccc(N)c(C(=O)OCCCSC)c1.
What is the InChIKey of 3-methylsulfanylpropyl 2-amino-5-methoxybenzoate?
The InChIKey is DGQICBUVWPSRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-15-9-4-5-11(13)10(8-9)12(14)16-6-3-7-17-2/h4-5,8H,3,6-7,13H2,1-2H3.
What are the key properties of 3-methylsulfanylpropyl 2-amino-5-methoxybenzoate?
3-methylsulfanylpropyl 2-amino-5-methoxybenzoate has a molecular weight of 255.34 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylpropyl 2-amino-5-methoxybenzoate is sourced from PubChem (CID 113344029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).