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

C11H13NO5 — CID 171899034

IUPAC4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid
SMILESNC(=O)CC(O)C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C11H13NO5/c12-9(14)5-8(13)10(15)6-1-3-7(4-2-6)11(16)17/h1-4,8,10,13,15H,5H2,(H2,12,14)(H,16,17)
InChIKeyHXQVFZVEHHFTHQ-UHFFFAOYSA-N
MW239.23 g/mol
LogP-0.35
Rot. Bonds5

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

4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid (PubChem CID 171899034) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid.

Molecular Properties

Compound Name4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid
PubChem CID171899034
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid
SMILESNC(=O)CC(O)C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C11H13NO5/c12-9(14)5-8(13)10(15)6-1-3-7(4-2-6)11(16)17/h1-4,8,10,13,15H,5H2,(H2,12,14)(H,16,17)
InChIKeyHXQVFZVEHHFTHQ-UHFFFAOYSA-N
XLogP-0.35
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydroxy-4-phenylbutanamide
CID 171898569
4-(4-amino-1,2-dihydroxy-4-oxobutyl)-N-methylbenzamide
CID 171899667
4-(4-bromophenyl)-3,4-dihydroxybutanamide
CID 171900225
4-[4-(bromomethyl)phenyl]-3,4-dihydroxybutanamide
CID 171900239
4-[4-(chloromethyl)phenyl]-3,4-dihydroxybutanamide
CID 171898697
4-[4-(carbamoylamino)phenyl]-3,4-dihydroxybutanamide
CID 171899571
3-amino-4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171899635
2-[4-(4-amino-1,2-dihydroxy-4-oxobutyl)phenoxy]acetic acid
CID 171899789
3,4-dihydroxy-4-[4-(trifluoromethylsulfanyl)phenyl]butanamide
CID 171899706
3-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-fluorobenzoic acid
CID 171899448
4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-bromobenzoic acid
CID 171900309
4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanoic acid
CID 171878164

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid?
The IUPAC name of 4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid (CID 171899034) is 4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid.
What is the SMILES notation for 4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid?
The canonical SMILES for 4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid is NC(=O)CC(O)C(O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid?
The InChIKey is HXQVFZVEHHFTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c12-9(14)5-8(13)10(15)6-1-3-7(4-2-6)11(16)17/h1-4,8,10,13,15H,5H2,(H2,12,14)(H,16,17).
What are the key properties of 4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid?
4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid has a molecular weight of 239.23 g/mol, XLogP of -0.35, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid is sourced from PubChem (CID 171899034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).