4-[4-(3-amino-1,2-dihydroxy-3-oxopropyl)phenyl]-4-oxobutanoic acid

C13H15NO6 — CID 171869115

IUPAC4-[4-(3-amino-1,2-dihydroxy-3-oxopropyl)phenyl]-4-oxobutanoic acid
SMILESNC(=O)C(O)C(O)c1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/C13H15NO6/c14-13(20)12(19)11(18)8-3-1-7(2-4-8)9(15)5-6-10(16)17/h1-4,11-12,18-19H,5-6H2,(H2,14,20)(H,16,17)
InChIKeySKSHBJDKOPKMCX-UHFFFAOYSA-N
MW281.26 g/mol
LogP-0.39
Rot. Bonds7

About 4-[4-(3-amino-1,2-dihydroxy-3-oxopropyl)phenyl]-4-oxobutanoic acid

4-[4-(3-amino-1,2-dihydroxy-3-oxopropyl)phenyl]-4-oxobutanoic acid (PubChem CID 171869115) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is 4-[4-(3-amino-1,2-dihydroxy-3-oxopropyl)phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(3-amino-1,2-dihydroxy-3-oxopropyl)phenyl]-4-oxobutanoic acid
PubChem CID171869115
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name4-[4-(3-amino-1,2-dihydroxy-3-oxopropyl)phenyl]-4-oxobutanoic acid
SMILESNC(=O)C(O)C(O)c1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/C13H15NO6/c14-13(20)12(19)11(18)8-3-1-7(2-4-8)9(15)5-6-10(16)17/h1-4,11-12,18-19H,5-6H2,(H2,14,20)(H,16,17)
InChIKeySKSHBJDKOPKMCX-UHFFFAOYSA-N
XLogP-0.39
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 5-0.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(2-chloroacetyl)phenyl]-2,3-dihydroxypropanamide
CID 171868481
4-oxo-4-[4-(1,2,3-trihydroxypropyl)phenyl]butanoic acid
CID 170818789
2,3-dihydroxy-3-(4-phenylphenyl)propanamide
CID 171868964
2,3-dihydroxy-3-[4-(2,2,2-trifluoroacetyl)phenyl]propanamide
CID 171869028
2,3-dihydroxy-3-(4-methylphenyl)propanamide
CID 171867589
4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanoic acid
CID 171878164
4-[4-(4-azido-1,2-dihydroxybutyl)phenyl]-4-oxobutanoic acid
CID 171880417
CID 89129165
CID 89129165
3-[4-(2-cyanoacetyl)phenyl]-2,3-dihydroxypropanoic acid
CID 170824657
1,4-bis(4-propan-2-ylphenyl)butane-1,4-dione
CID 166515280
2,3-dihydroxy-3-(4-nitrophenyl)propanamide
CID 171868264
4-[4-(2-hydroxyethylsulfanyl)phenyl]-4-oxobutanoic acid
CID 82165387

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-amino-1,2-dihydroxy-3-oxopropyl)phenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(3-amino-1,2-dihydroxy-3-oxopropyl)phenyl]-4-oxobutanoic acid (CID 171869115) is 4-[4-(3-amino-1,2-dihydroxy-3-oxopropyl)phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(3-amino-1,2-dihydroxy-3-oxopropyl)phenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(3-amino-1,2-dihydroxy-3-oxopropyl)phenyl]-4-oxobutanoic acid is NC(=O)C(O)C(O)c1ccc(C(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[4-(3-amino-1,2-dihydroxy-3-oxopropyl)phenyl]-4-oxobutanoic acid?
The InChIKey is SKSHBJDKOPKMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6/c14-13(20)12(19)11(18)8-3-1-7(2-4-8)9(15)5-6-10(16)17/h1-4,11-12,18-19H,5-6H2,(H2,14,20)(H,16,17).
What are the key properties of 4-[4-(3-amino-1,2-dihydroxy-3-oxopropyl)phenyl]-4-oxobutanoic acid?
4-[4-(3-amino-1,2-dihydroxy-3-oxopropyl)phenyl]-4-oxobutanoic acid has a molecular weight of 281.26 g/mol, XLogP of -0.39, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-amino-1,2-dihydroxy-3-oxopropyl)phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 171869115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).