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

C12H15NO6 — CID 171899789

IUPAC2-[4-(4-amino-1,2-dihydroxy-4-oxobutyl)phenoxy]acetic acid
SMILESNC(=O)CC(O)C(O)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C12H15NO6/c13-10(15)5-9(14)12(18)7-1-3-8(4-2-7)19-6-11(16)17/h1-4,9,12,14,18H,5-6H2,(H2,13,15)(H,16,17)
InChIKeyJQIDRQPIODAQFI-UHFFFAOYSA-N
MW269.25 g/mol
LogP-0.58
Rot. Bonds7

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

2-[4-(4-amino-1,2-dihydroxy-4-oxobutyl)phenoxy]acetic acid (PubChem CID 171899789) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is 2-[4-(4-amino-1,2-dihydroxy-4-oxobutyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(4-amino-1,2-dihydroxy-4-oxobutyl)phenoxy]acetic acid
PubChem CID171899789
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name2-[4-(4-amino-1,2-dihydroxy-4-oxobutyl)phenoxy]acetic acid
SMILESNC(=O)CC(O)C(O)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C12H15NO6/c13-10(15)5-9(14)12(18)7-1-3-8(4-2-7)19-6-11(16)17/h1-4,9,12,14,18H,5-6H2,(H2,13,15)(H,16,17)
InChIKeyJQIDRQPIODAQFI-UHFFFAOYSA-N
XLogP-0.58
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 5-0.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dihydroxy-4-phenylbutanamide
CID 171898569
4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171899034
4-(4-bromophenyl)-3,4-dihydroxybutanamide
CID 171900225
4-[4-(chloromethyl)phenyl]-3,4-dihydroxybutanamide
CID 171898697
4-[4-(carbamoylamino)phenyl]-3,4-dihydroxybutanamide
CID 171899571
2-[4-(1,3-dioxopropan-2-yl)phenoxy]acetic acid
CID 90967444
3,4-dihydroxy-4-naphthalen-2-ylbutanamide
CID 171899360
3-[4-(carboxymethoxy)phenyl]pentanoic acid
CID 101226373
2-[4-(3-amino-3-oxopropyl)phenoxy]acetic acid
CID 170185856
2-[4-[phenyl(sulfanyl)methyl]phenoxy]acetic acid
CID 10989451
3,4-dihydroxy-4-(6-hydroxynaphthalen-2-yl)butanamide
CID 171899918
4-(4-amino-1,2-dihydroxy-4-oxobutyl)-N-methylbenzamide
CID 171899667

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-amino-1,2-dihydroxy-4-oxobutyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(4-amino-1,2-dihydroxy-4-oxobutyl)phenoxy]acetic acid (CID 171899789) is 2-[4-(4-amino-1,2-dihydroxy-4-oxobutyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(4-amino-1,2-dihydroxy-4-oxobutyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(4-amino-1,2-dihydroxy-4-oxobutyl)phenoxy]acetic acid is NC(=O)CC(O)C(O)c1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-(4-amino-1,2-dihydroxy-4-oxobutyl)phenoxy]acetic acid?
The InChIKey is JQIDRQPIODAQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6/c13-10(15)5-9(14)12(18)7-1-3-8(4-2-7)19-6-11(16)17/h1-4,9,12,14,18H,5-6H2,(H2,13,15)(H,16,17).
What are the key properties of 2-[4-(4-amino-1,2-dihydroxy-4-oxobutyl)phenoxy]acetic acid?
2-[4-(4-amino-1,2-dihydroxy-4-oxobutyl)phenoxy]acetic acid has a molecular weight of 269.25 g/mol, XLogP of -0.58, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-amino-1,2-dihydroxy-4-oxobutyl)phenoxy]acetic acid is sourced from PubChem (CID 171899789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).