2-[(1-hydroxy-4,4-dimethyl-3-oxo-7-phenyl-7,8-dihydronaphthalene-2-carbonyl)amino]acetic acid

C21H21NO5 — CID 163919401

IUPAC2-[(1-hydroxy-4,4-dimethyl-3-oxo-7-phenyl-7,8-dihydronaphthalene-2-carbonyl)amino]acetic acid
SMILESCC1(C)C(=O)C(C(=O)NCC(=O)O)=C(O)C2=C1C=CC(c1ccccc1)C2
InChIInChI=1S/C21H21NO5/c1-21(2)15-9-8-13(12-6-4-3-5-7-12)10-14(15)18(25)17(19(21)26)20(27)22-11-16(23)24/h3-9,13,25H,10-11H2,1-2H3,(H,22,27)(H,23,24)
InChIKeyQZCQMSDIRWJPSW-UHFFFAOYSA-N
MW367.40 g/mol
LogP2.65
Rot. Bonds4

About 2-[(1-hydroxy-4,4-dimethyl-3-oxo-7-phenyl-7,8-dihydronaphthalene-2-carbonyl)amino]acetic acid

2-[(1-hydroxy-4,4-dimethyl-3-oxo-7-phenyl-7,8-dihydronaphthalene-2-carbonyl)amino]acetic acid (PubChem CID 163919401) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is 2-[(1-hydroxy-4,4-dimethyl-3-oxo-7-phenyl-7,8-dihydronaphthalene-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1-hydroxy-4,4-dimethyl-3-oxo-7-phenyl-7,8-dihydronaphthalene-2-carbonyl)amino]acetic acid
PubChem CID163919401
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name2-[(1-hydroxy-4,4-dimethyl-3-oxo-7-phenyl-7,8-dihydronaphthalene-2-carbonyl)amino]acetic acid
SMILESCC1(C)C(=O)C(C(=O)NCC(=O)O)=C(O)C2=C1C=CC(c1ccccc1)C2
InChIInChI=1S/C21H21NO5/c1-21(2)15-9-8-13(12-6-4-3-5-7-12)10-14(15)18(25)17(19(21)26)20(27)22-11-16(23)24/h3-9,13,25H,10-11H2,1-2H3,(H,22,27)(H,23,24)
InChIKeyQZCQMSDIRWJPSW-UHFFFAOYSA-N
XLogP2.65
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[[7-(2-fluoro-6-methyl-3-pyridinyl)-1-hydroxy-4,4-dimethyl-3-oxonaphthalene-2-carbonyl]amino]acetic acid
CID 54746532
2-[[(5S)-8-hydroxy-5-methyl-5-[(3S)-3-methylpentyl]-6-oxoindolizine-7-carbonyl]amino]acetic acid
CID 146415843
2-[[1-[(4-cyclopropylphenyl)methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid
CID 118176968
2-[(4-ethyl-1-hydroxy-7-iodo-4-methyl-3-oxonaphthalene-2-carbonyl)amino]acetic acid
CID 71091196
2-[(4-hydroxy-6-oxospiro[1,3-dioxine-2,2'-adamantane]-5-carbonyl)amino]acetic acid
CID 25261216
2-[(3'-tert-butyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid
CID 146401033
2-benzamidoacetic acid;hydrofluoride
CID 174760685
tert-butyl 2-[(1-hydroxy-4,4-dimethyl-7-methylsulfanyl-3-oxonaphthalene-2-carbonyl)amino]acetate
CID 67099740
2-[[8'-hydroxy-3'-(4-methoxyphenyl)-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl]amino]acetic acid
CID 146401055
2-[[4-hydroxy-2,2-dimethyl-1-[(1-methyl-3-phenylpyrazol-5-yl)methyl]-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid
CID 118177039
2-[[(4aR,8aS)-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinoline-3-carbonyl]amino]acetic acid
CID 118176824
2-[[2-benzyl-4-hydroxy-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118176945

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-4,4-dimethyl-3-oxo-7-phenyl-7,8-dihydronaphthalene-2-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(1-hydroxy-4,4-dimethyl-3-oxo-7-phenyl-7,8-dihydronaphthalene-2-carbonyl)amino]acetic acid (CID 163919401) is 2-[(1-hydroxy-4,4-dimethyl-3-oxo-7-phenyl-7,8-dihydronaphthalene-2-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(1-hydroxy-4,4-dimethyl-3-oxo-7-phenyl-7,8-dihydronaphthalene-2-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(1-hydroxy-4,4-dimethyl-3-oxo-7-phenyl-7,8-dihydronaphthalene-2-carbonyl)amino]acetic acid is CC1(C)C(=O)C(C(=O)NCC(=O)O)=C(O)C2=C1C=CC(c1ccccc1)C2.
What is the InChIKey of 2-[(1-hydroxy-4,4-dimethyl-3-oxo-7-phenyl-7,8-dihydronaphthalene-2-carbonyl)amino]acetic acid?
The InChIKey is QZCQMSDIRWJPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-21(2)15-9-8-13(12-6-4-3-5-7-12)10-14(15)18(25)17(19(21)26)20(27)22-11-16(23)24/h3-9,13,25H,10-11H2,1-2H3,(H,22,27)(H,23,24).
What are the key properties of 2-[(1-hydroxy-4,4-dimethyl-3-oxo-7-phenyl-7,8-dihydronaphthalene-2-carbonyl)amino]acetic acid?
2-[(1-hydroxy-4,4-dimethyl-3-oxo-7-phenyl-7,8-dihydronaphthalene-2-carbonyl)amino]acetic acid has a molecular weight of 367.40 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-4,4-dimethyl-3-oxo-7-phenyl-7,8-dihydronaphthalene-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 163919401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).