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

C11H14N2O5 — CID 171899635

IUPAC3-amino-4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid
SMILESNC(=O)CC(O)C(O)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C11H14N2O5/c12-7-3-5(11(17)18)1-2-6(7)10(16)8(14)4-9(13)15/h1-3,8,10,14,16H,4,12H2,(H2,13,15)(H,17,18)
InChIKeyKUICXSXLLXJPKN-UHFFFAOYSA-N
MW254.24 g/mol
LogP-0.76
Rot. Bonds5

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

3-amino-4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid (PubChem CID 171899635) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is 3-amino-4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid
PubChem CID171899635
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name3-amino-4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid
SMILESNC(=O)CC(O)C(O)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C11H14N2O5/c12-7-3-5(11(17)18)1-2-6(7)10(16)8(14)4-9(13)15/h1-3,8,10,14,16H,4,12H2,(H2,13,15)(H,17,18)
InChIKeyKUICXSXLLXJPKN-UHFFFAOYSA-N
XLogP-0.76
TPSA146.87 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 5-0.76
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

4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-bromobenzoic acid
CID 171900309
3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881718
4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-(trifluoromethyl)benzoic acid
CID 171900114
3-amino-4-(4-bromo-1,2-dihydroxybutyl)benzoic acid
CID 171892470
4-(4-acetamido-1,2-dihydroxybutyl)-3-aminobenzoic acid
CID 171883510
4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171899034
2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methylbenzoic acid
CID 171899487
4-(4-amino-2,3-dimethylphenyl)-3,4-dihydroxybutanamide
CID 171899234
4-(2-amino-4-hydroxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877449
3-amino-4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid
CID 171856383
4-(4,5-diamino-2-methylphenyl)-3,4-dihydroxybutanamide
CID 171899146
4-(2-amino-5-methylphenyl)-3,4-dihydroxybutanamide
CID 171898906

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid?
The IUPAC name of 3-amino-4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid (CID 171899635) is 3-amino-4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid.
What is the SMILES notation for 3-amino-4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid?
The canonical SMILES for 3-amino-4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid is NC(=O)CC(O)C(O)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid?
The InChIKey is KUICXSXLLXJPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c12-7-3-5(11(17)18)1-2-6(7)10(16)8(14)4-9(13)15/h1-3,8,10,14,16H,4,12H2,(H2,13,15)(H,17,18).
What are the key properties of 3-amino-4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid?
3-amino-4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid has a molecular weight of 254.24 g/mol, XLogP of -0.76, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid is sourced from PubChem (CID 171899635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).