6-[2-(4-aminobutanoylamino)-4-(carbonofluoridoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid

C18H23FN2O8 — CID 145317482

IUPAC6-[2-(4-aminobutanoylamino)-4-(carbonofluoridoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
SMILESNCCCC(=O)Nc1cc(COC(=O)F)ccc1OC1CC(O)CC(C(=O)O)O1
InChIInChI=1S/C18H23FN2O8/c19-18(26)27-9-10-3-4-13(12(6-10)21-15(23)2-1-5-20)28-16-8-11(22)7-14(29-16)17(24)25/h3-4,6,11,14,16,22H,1-2,5,7-9,20H2,(H,21,23)(H,24,25)
InChIKeyBCSQPYYCQBQAPS-UHFFFAOYSA-N
MW414.39 g/mol
LogP1.30
Rot. Bonds9

About 6-[2-(4-aminobutanoylamino)-4-(carbonofluoridoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid

6-[2-(4-aminobutanoylamino)-4-(carbonofluoridoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 145317482) has the molecular formula C18H23FN2O8 and a molecular weight of 414.39 g/mol. Its IUPAC name is 6-[2-(4-aminobutanoylamino)-4-(carbonofluoridoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-(4-aminobutanoylamino)-4-(carbonofluoridoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
PubChem CID145317482
Molecular FormulaC18H23FN2O8
Molecular Weight414.39 g/mol
Exact Mass414.14
IUPAC Name6-[2-(4-aminobutanoylamino)-4-(carbonofluoridoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
SMILESNCCCC(=O)Nc1cc(COC(=O)F)ccc1OC1CC(O)CC(C(=O)O)O1
InChIInChI=1S/C18H23FN2O8/c19-18(26)27-9-10-3-4-13(12(6-10)21-15(23)2-1-5-20)28-16-8-11(22)7-14(29-16)17(24)25/h3-4,6,11,14,16,22H,1-2,5,7-9,20H2,(H,21,23)(H,24,25)
InChIKeyBCSQPYYCQBQAPS-UHFFFAOYSA-N
XLogP1.30
TPSA157.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-aminobutanoylamino)-4-(carbonofluoridoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[2-(4-aminobutanoylamino)-4-(carbonofluoridoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid (CID 145317482) is 6-[2-(4-aminobutanoylamino)-4-(carbonofluoridoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[2-(4-aminobutanoylamino)-4-(carbonofluoridoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[2-(4-aminobutanoylamino)-4-(carbonofluoridoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid is NCCCC(=O)Nc1cc(COC(=O)F)ccc1OC1CC(O)CC(C(=O)O)O1.
What is the InChIKey of 6-[2-(4-aminobutanoylamino)-4-(carbonofluoridoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The InChIKey is BCSQPYYCQBQAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O8/c19-18(26)27-9-10-3-4-13(12(6-10)21-15(23)2-1-5-20)28-16-8-11(22)7-14(29-16)17(24)25/h3-4,6,11,14,16,22H,1-2,5,7-9,20H2,(H,21,23)(H,24,25).
What are the key properties of 6-[2-(4-aminobutanoylamino)-4-(carbonofluoridoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid?
6-[2-(4-aminobutanoylamino)-4-(carbonofluoridoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 414.39 g/mol, XLogP of 1.30, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-aminobutanoylamino)-4-(carbonofluoridoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 145317482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).