2-amino-5-(4-amino-1,2-dihydroxybutyl)benzoic acid

C11H16N2O4 — CID 171881708

IUPAC2-amino-5-(4-amino-1,2-dihydroxybutyl)benzoic acid
SMILESNCCC(O)C(O)c1ccc(N)c(C(=O)O)c1
InChIInChI=1S/C11H16N2O4/c12-4-3-9(14)10(15)6-1-2-8(13)7(5-6)11(16)17/h1-2,5,9-10,14-15H,3-4,12-13H2,(H,16,17)
InChIKeyZTIGIXCONYSAIO-UHFFFAOYSA-N
MW240.26 g/mol
LogP-0.29
Rot. Bonds5

About 2-amino-5-(4-amino-1,2-dihydroxybutyl)benzoic acid

2-amino-5-(4-amino-1,2-dihydroxybutyl)benzoic acid (PubChem CID 171881708) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 2-amino-5-(4-amino-1,2-dihydroxybutyl)benzoic acid.

Molecular Properties

Compound Name2-amino-5-(4-amino-1,2-dihydroxybutyl)benzoic acid
PubChem CID171881708
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name2-amino-5-(4-amino-1,2-dihydroxybutyl)benzoic acid
SMILESNCCC(O)C(O)c1ccc(N)c(C(=O)O)c1
InChIInChI=1S/C11H16N2O4/c12-4-3-9(14)10(15)6-1-2-8(13)7(5-6)11(16)17/h1-2,5,9-10,14-15H,3-4,12-13H2,(H,16,17)
InChIKeyZTIGIXCONYSAIO-UHFFFAOYSA-N
XLogP-0.29
TPSA129.80 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-0.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzoic acid
CID 171881516
4-amino-1-(4-amino-3-hydroxyphenyl)butane-1,2-diol
CID 171881025
2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoic acid
CID 171879916
1-[5-(4-amino-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone
CID 171881579
5-(4-amino-1,2-dihydroxybutyl)-2-chloropyridine-3-carboxylic acid
CID 171881681
2-(4-amino-1,2-dihydroxybutyl)-4-bromobenzoic acid
CID 171882394
2-amino-4-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820344
S-[4-(3-acetyl-4-aminophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876369
ethyl 2-amino-5-(4-bromo-1,2-dihydroxybutyl)benzoate
CID 171892929
2-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881130
3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881718
1-[2-amino-5-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone
CID 171862518

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-amino-1,2-dihydroxybutyl)benzoic acid?
The IUPAC name of 2-amino-5-(4-amino-1,2-dihydroxybutyl)benzoic acid (CID 171881708) is 2-amino-5-(4-amino-1,2-dihydroxybutyl)benzoic acid.
What is the SMILES notation for 2-amino-5-(4-amino-1,2-dihydroxybutyl)benzoic acid?
The canonical SMILES for 2-amino-5-(4-amino-1,2-dihydroxybutyl)benzoic acid is NCCC(O)C(O)c1ccc(N)c(C(=O)O)c1.
What is the InChIKey of 2-amino-5-(4-amino-1,2-dihydroxybutyl)benzoic acid?
The InChIKey is ZTIGIXCONYSAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c12-4-3-9(14)10(15)6-1-2-8(13)7(5-6)11(16)17/h1-2,5,9-10,14-15H,3-4,12-13H2,(H,16,17).
What are the key properties of 2-amino-5-(4-amino-1,2-dihydroxybutyl)benzoic acid?
2-amino-5-(4-amino-1,2-dihydroxybutyl)benzoic acid has a molecular weight of 240.26 g/mol, XLogP of -0.29, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-amino-1,2-dihydroxybutyl)benzoic acid is sourced from PubChem (CID 171881708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).