2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid

C12H15NO5 — CID 171899481

IUPAC2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
SMILESNC(=O)CC(O)C(O)c1cccc(CC(=O)O)c1
InChIInChI=1S/C12H15NO5/c13-10(15)6-9(14)12(18)8-3-1-2-7(4-8)5-11(16)17/h1-4,9,12,14,18H,5-6H2,(H2,13,15)(H,16,17)
InChIKeyKKACNXVRYSWJEC-UHFFFAOYSA-N
MW253.25 g/mol
LogP-0.42
Rot. Bonds6

About 2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid

2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid (PubChem CID 171899481) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
PubChem CID171899481
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
SMILESNC(=O)CC(O)C(O)c1cccc(CC(=O)O)c1
InChIInChI=1S/C12H15NO5/c13-10(15)6-9(14)12(18)8-3-1-2-7(4-8)5-11(16)17/h1-4,9,12,14,18H,5-6H2,(H2,13,15)(H,16,17)
InChIKeyKKACNXVRYSWJEC-UHFFFAOYSA-N
XLogP-0.42
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanamide
CID 171898699
methyl 2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetate
CID 171899743
4-(3-aminophenyl)-3,4-dihydroxybutanamide
CID 171898668
3,4-dihydroxy-4-phenylbutanamide
CID 171898569
3-[3-(carboxymethyl)phenyl]-2,3-dihydroxypropanoic acid
CID 170824264
4-(3-formylphenyl)-3,4-dihydroxybutanamide
CID 171898794
2-[3-[hydroxy(phenyl)methyl]phenyl]acetic acid
CID 150412934
2-[3-(1-aminoethyl)phenyl]acetic acid
CID 55283105
2-[3-(3-methylbutan-2-yl)phenyl]acetic acid
CID 115024785
1-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]cyclopropane-1-carboxylic acid
CID 171899979
ethyl 3,4-dihydroxy-4-[3-(2-oxopropyl)phenyl]butanoate
CID 171897723
2-[3-(1-aminopropyl)phenyl]acetic acid
CID 55297380

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid?
The IUPAC name of 2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid (CID 171899481) is 2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid?
The canonical SMILES for 2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid is NC(=O)CC(O)C(O)c1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid?
The InChIKey is KKACNXVRYSWJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c13-10(15)6-9(14)12(18)8-3-1-2-7(4-8)5-11(16)17/h1-4,9,12,14,18H,5-6H2,(H2,13,15)(H,16,17).
What are the key properties of 2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid?
2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid has a molecular weight of 253.25 g/mol, XLogP of -0.42, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid is sourced from PubChem (CID 171899481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).