2-amino-5-(2-amino-2-sulfinooxypropyl)benzoic acid

C10H14N2O5S — CID 174856708

IUPAC2-amino-5-(2-amino-2-sulfinooxypropyl)benzoic acid
SMILESCC(N)(Cc1ccc(N)c(C(=O)O)c1)OS(=O)O
InChIInChI=1S/C10H14N2O5S/c1-10(12,17-18(15)16)5-6-2-3-8(11)7(4-6)9(13)14/h2-4H,5,11-12H2,1H3,(H,13,14)(H,15,16)
InChIKeyNJIWZMTZFWXQTB-UHFFFAOYSA-N
MW274.30 g/mol
LogP0.34
Rot. Bonds5

About 2-amino-5-(2-amino-2-sulfinooxypropyl)benzoic acid

2-amino-5-(2-amino-2-sulfinooxypropyl)benzoic acid (PubChem CID 174856708) has the molecular formula C10H14N2O5S and a molecular weight of 274.30 g/mol. Its IUPAC name is 2-amino-5-(2-amino-2-sulfinooxypropyl)benzoic acid.

Molecular Properties

Compound Name2-amino-5-(2-amino-2-sulfinooxypropyl)benzoic acid
PubChem CID174856708
Molecular FormulaC10H14N2O5S
Molecular Weight274.30 g/mol
Exact Mass274.06
IUPAC Name2-amino-5-(2-amino-2-sulfinooxypropyl)benzoic acid
SMILESCC(N)(Cc1ccc(N)c(C(=O)O)c1)OS(=O)O
InChIInChI=1S/C10H14N2O5S/c1-10(12,17-18(15)16)5-6-2-3-8(11)7(4-6)9(13)14/h2-4H,5,11-12H2,1H3,(H,13,14)(H,15,16)
InChIKeyNJIWZMTZFWXQTB-UHFFFAOYSA-N
XLogP0.34
TPSA135.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3-(3,4-diaminophenyl)-2-methylpropanoic acid
CID 70564391
2-amino-5-tert-butylsulfonylbenzoic acid
CID 102742057
2-amino-5-benzylbenzoic acid
CID 23538086
2-amino-4-[(4-amino-3-carboxyphenyl)methyl]benzoic acid
CID 928521
1-[2-amino-5-(2,2,2-trifluoroethyl)phenyl]ethanone
CID 137434412
5-[(2S)-2-amino-2-carboxypropyl]-2-hydroxybenzoic acid;dihydrate;hydrochloride
CID 70604204
(2S)-2-amino-3-(4-amino-3-hydroxyphenyl)-2-methylpropanoic acid
CID 57311138
5-(2,2-dimethylpropyl)-2-fluorobenzoic acid
CID 115026901
2-(4-aminophenoxy)-5-[[4-(4-aminophenoxy)-3-carboxyphenyl]methyl]benzoic acid
CID 18381152
2-amino-5-propoxybenzoic acid
CID 12719187
(2S)-2-amino-3-[4-(1-amino-1-sulfinooxyethyl)phenyl]propanoic acid
CID 174575948
2-amino-5-ethylsulfonylbenzoic acid
CID 141345275

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(2-amino-2-sulfinooxypropyl)benzoic acid?
The IUPAC name of 2-amino-5-(2-amino-2-sulfinooxypropyl)benzoic acid (CID 174856708) is 2-amino-5-(2-amino-2-sulfinooxypropyl)benzoic acid.
What is the SMILES notation for 2-amino-5-(2-amino-2-sulfinooxypropyl)benzoic acid?
The canonical SMILES for 2-amino-5-(2-amino-2-sulfinooxypropyl)benzoic acid is CC(N)(Cc1ccc(N)c(C(=O)O)c1)OS(=O)O.
What is the InChIKey of 2-amino-5-(2-amino-2-sulfinooxypropyl)benzoic acid?
The InChIKey is NJIWZMTZFWXQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O5S/c1-10(12,17-18(15)16)5-6-2-3-8(11)7(4-6)9(13)14/h2-4H,5,11-12H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-amino-5-(2-amino-2-sulfinooxypropyl)benzoic acid?
2-amino-5-(2-amino-2-sulfinooxypropyl)benzoic acid has a molecular weight of 274.30 g/mol, XLogP of 0.34, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(2-amino-2-sulfinooxypropyl)benzoic acid is sourced from PubChem (CID 174856708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).