3-[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]naphthalen-2-yl]-3-oxopropanoic acid

C19H21NO5 — CID 22184872

IUPAC3-[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]naphthalen-2-yl]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)CNc1c(C(=O)CC(=O)O)ccc2ccccc12
InChIInChI=1S/C19H21NO5/c1-19(2,3)25-17(24)11-20-18-13-7-5-4-6-12(13)8-9-14(18)15(21)10-16(22)23/h4-9,20H,10-11H2,1-3H3,(H,22,23)
InChIKeyMQSZRCPVTZCZKL-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.25
Rot. Bonds6

About 3-[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]naphthalen-2-yl]-3-oxopropanoic acid

3-[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]naphthalen-2-yl]-3-oxopropanoic acid (PubChem CID 22184872) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is 3-[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]naphthalen-2-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]naphthalen-2-yl]-3-oxopropanoic acid
PubChem CID22184872
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name3-[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]naphthalen-2-yl]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)CNc1c(C(=O)CC(=O)O)ccc2ccccc12
InChIInChI=1S/C19H21NO5/c1-19(2,3)25-17(24)11-20-18-13-7-5-4-6-12(13)8-9-14(18)15(21)10-16(22)23/h4-9,20H,10-11H2,1-3H3,(H,22,23)
InChIKeyMQSZRCPVTZCZKL-UHFFFAOYSA-N
XLogP3.25
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methoxynaphthalen-1-yl)amino]acetic acid
CID 66808022
tert-butyl 2-(1-hydroxynaphthalen-2-yl)acetate
CID 102111211
tert-butyl 2-iodonaphthalene-1-carboxylate
CID 70878539
tert-butyl 3-(1-benzofuran-3-yl)-3-oxopropanoate
CID 22925275
tert-butyl 2-[(2-amino-3-phenylpropyl)amino]acetate
CID 143401846
3-[2-(2-carboxyacetyl)phenyl]-3-oxopropanoic acid
CID 141323218
2-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]acetic acid
CID 69115403
tert-butyl 2-(2-anilinoethylamino)acetate
CID 69347294
4-(1-methoxynaphthalen-2-yl)-4-oxobutanoic acid
CID 19782206
tert-butyl 2-[(2-chlorobenzoyl)amino]acetate
CID 78966461
tert-butyl 2-(3-hydroxyanilino)acetate
CID 68777039
tert-butyl phenanthrene-4-carboxylate
CID 86199772

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]naphthalen-2-yl]-3-oxopropanoic acid?
The IUPAC name of 3-[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]naphthalen-2-yl]-3-oxopropanoic acid (CID 22184872) is 3-[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]naphthalen-2-yl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]naphthalen-2-yl]-3-oxopropanoic acid?
The canonical SMILES for 3-[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]naphthalen-2-yl]-3-oxopropanoic acid is CC(C)(C)OC(=O)CNc1c(C(=O)CC(=O)O)ccc2ccccc12.
What is the InChIKey of 3-[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]naphthalen-2-yl]-3-oxopropanoic acid?
The InChIKey is MQSZRCPVTZCZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-19(2,3)25-17(24)11-20-18-13-7-5-4-6-12(13)8-9-14(18)15(21)10-16(22)23/h4-9,20H,10-11H2,1-3H3,(H,22,23).
What are the key properties of 3-[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]naphthalen-2-yl]-3-oxopropanoic acid?
3-[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]naphthalen-2-yl]-3-oxopropanoic acid has a molecular weight of 343.38 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]naphthalen-2-yl]-3-oxopropanoic acid is sourced from PubChem (CID 22184872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).