2-amino-4-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid

C10H13NO4S — CID 170820344

IUPAC2-amino-4-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
SMILESNc1cc(C(O)C(O)CS)ccc1C(=O)O
InChIInChI=1S/C10H13NO4S/c11-7-3-5(9(13)8(12)4-16)1-2-6(7)10(14)15/h1-3,8-9,12-13,16H,4,11H2,(H,14,15)
InChIKeyVHAZGVVVMACDEW-UHFFFAOYSA-N
MW243.28 g/mol
LogP0.29
Rot. Bonds4

About 2-amino-4-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid

2-amino-4-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid (PubChem CID 170820344) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 2-amino-4-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid.

Molecular Properties

Compound Name2-amino-4-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
PubChem CID170820344
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name2-amino-4-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
SMILESNc1cc(C(O)C(O)CS)ccc1C(=O)O
InChIInChI=1S/C10H13NO4S/c11-7-3-5(9(13)8(12)4-16)1-2-6(7)10(14)15/h1-3,8-9,12-13,16H,4,11H2,(H,14,15)
InChIKeyVHAZGVVVMACDEW-UHFFFAOYSA-N
XLogP0.29
TPSA103.78 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid
CID 171864523
1-(4-amino-3-hydroxyphenyl)-3-sulfanylpropane-1,2-diol
CID 170819644
2-amino-5-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881708
1-(6-aminonaphthalen-2-yl)-3-sulfanylpropane-1,2-diol
CID 170820652
2-amino-4-(1-iodoethyl)benzoic acid
CID 174433764
5-(1,2-dihydroxy-3-sulfanylpropyl)benzene-1,3-dicarboxylic acid
CID 170820725
4-amino-3-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820335
1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-2-hydroxyphenyl]ethanone
CID 170820160
2-amino-4-[2-(3-amino-4-carboxyphenyl)propyl]benzoic acid
CID 172783292
1-(6-amino-3-pyridinyl)-3-sulfanylpropane-1,2-diol
CID 170819326
2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoic acid
CID 171879916
2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylic acid
CID 171874465

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid?
The IUPAC name of 2-amino-4-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid (CID 170820344) is 2-amino-4-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid.
What is the SMILES notation for 2-amino-4-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid?
The canonical SMILES for 2-amino-4-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid is Nc1cc(C(O)C(O)CS)ccc1C(=O)O.
What is the InChIKey of 2-amino-4-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid?
The InChIKey is VHAZGVVVMACDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c11-7-3-5(9(13)8(12)4-16)1-2-6(7)10(14)15/h1-3,8-9,12-13,16H,4,11H2,(H,14,15).
What are the key properties of 2-amino-4-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid?
2-amino-4-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid has a molecular weight of 243.28 g/mol, XLogP of 0.29, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid is sourced from PubChem (CID 170820344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).