1-[2-(4-aminophenyl)acetyl]azetidin-2-one;1,4-dioxane-2,6-dione;2-[2-oxo-2-[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]anilino]ethoxy]acetic acid

C30H32N4O12 — CID 159630361

IUPAC1-[2-(4-aminophenyl)acetyl]azetidin-2-one;1,4-dioxane-2,6-dione;2-[2-oxo-2-[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]anilino]ethoxy]acetic acid
SMILESNc1ccc(CC(=O)N2CCC2=O)cc1.O=C(O)COCC(=O)Nc1ccc(CC(=O)N2CCC2=O)cc1.O=C1COCC(=O)O1
InChIInChI=1S/C15H16N2O6.C11H12N2O2.C4H4O4/c18-12(8-23-9-15(21)22)16-11-3-1-10(2-4-11)7-14(20)17-6-5-13(17)19;12-9-3-1-8(2-4-9)7-11(15)13-6-5-10(13)14;5-3-1-7-2-4(6)8-3/h1-4H,5-9H2,(H,16,18)(H,21,22);1-4H,5-7,12H2;1-2H2
InChIKeyMPARTMTWNAEHIB-UHFFFAOYSA-N
MW640.60 g/mol
LogP-0.32
Rot. Bonds9

About 1-[2-(4-aminophenyl)acetyl]azetidin-2-one;1,4-dioxane-2,6-dione;2-[2-oxo-2-[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]anilino]ethoxy]acetic acid

1-[2-(4-aminophenyl)acetyl]azetidin-2-one;1,4-dioxane-2,6-dione;2-[2-oxo-2-[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]anilino]ethoxy]acetic acid (PubChem CID 159630361) has the molecular formula C30H32N4O12 and a molecular weight of 640.60 g/mol. Its IUPAC name is 1-[2-(4-aminophenyl)acetyl]azetidin-2-one;1,4-dioxane-2,6-dione;2-[2-oxo-2-[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]anilino]ethoxy]acetic acid.

Molecular Properties

Compound Name1-[2-(4-aminophenyl)acetyl]azetidin-2-one;1,4-dioxane-2,6-dione;2-[2-oxo-2-[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]anilino]ethoxy]acetic acid
PubChem CID159630361
Molecular FormulaC30H32N4O12
Molecular Weight640.60 g/mol
Exact Mass640.20
IUPAC Name1-[2-(4-aminophenyl)acetyl]azetidin-2-one;1,4-dioxane-2,6-dione;2-[2-oxo-2-[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]anilino]ethoxy]acetic acid
SMILESNc1ccc(CC(=O)N2CCC2=O)cc1.O=C(O)COCC(=O)Nc1ccc(CC(=O)N2CCC2=O)cc1.O=C1COCC(=O)O1
InChIInChI=1S/C15H16N2O6.C11H12N2O2.C4H4O4/c18-12(8-23-9-15(21)22)16-11-3-1-10(2-4-11)7-14(20)17-6-5-13(17)19;12-9-3-1-8(2-4-9)7-11(15)13-6-5-10(13)14;5-3-1-7-2-4(6)8-3/h1-4H,5-9H2,(H,16,18)(H,21,22);1-4H,5-7,12H2;1-2H2
InChIKeyMPARTMTWNAEHIB-UHFFFAOYSA-N
XLogP-0.32
TPSA229.01 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.60
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[2-oxo-2-[4-[5-oxo-5-(2-oxoazetidin-1-yl)pentyl]anilino]ethoxy]acetic acid
CID 71616718
2-[2-oxo-2-[4-[6-oxo-6-(2-oxoazetidin-1-yl)hexyl]anilino]ethoxy]acetic acid
CID 71616719
lithium;1-[3-(4-aminophenyl)propanoyl]azetidin-2-one;azetidin-2-one;butane;1,4-dioxane-2,6-dione;3-(4-nitrophenyl)propanoic acid;1-[3-(4-nitrophenyl)propanoyl]azetidin-2-one;3-(4-nitrophenyl)propanoyl chloride;2-[2-oxo-3-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]propoxy]acetic acid;thionyl dichloride;chloride
CID 158840953
(2,5-dihydroxypyrrol-1-yl) 2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetate
CID 123379665
N-[4-(4-methylphenyl)butyl]-2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetamide
CID 123319122
4-[[2-(carboxymethoxy)acetyl]amino]benzoic acid
CID 61327264
(2-anilino-2-oxoethyl) 2-(4-aminophenyl)acetate
CID 61320739
2-[2-[4-(cyanomethyl)anilino]-2-oxoethoxy]acetic acid
CID 2811968
2-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethoxy]acetic acid
CID 650247
1-(2-phenylacetyl)pyrrolidin-2-one
CID 13011419
N-(4-aminophenyl)-4-(3,5-dioxomorpholin-4-yl)butanamide
CID 61312691
4-amino-N-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]benzamide
CID 119712469

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-aminophenyl)acetyl]azetidin-2-one;1,4-dioxane-2,6-dione;2-[2-oxo-2-[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]anilino]ethoxy]acetic acid?
The IUPAC name of 1-[2-(4-aminophenyl)acetyl]azetidin-2-one;1,4-dioxane-2,6-dione;2-[2-oxo-2-[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]anilino]ethoxy]acetic acid (CID 159630361) is 1-[2-(4-aminophenyl)acetyl]azetidin-2-one;1,4-dioxane-2,6-dione;2-[2-oxo-2-[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]anilino]ethoxy]acetic acid.
What is the SMILES notation for 1-[2-(4-aminophenyl)acetyl]azetidin-2-one;1,4-dioxane-2,6-dione;2-[2-oxo-2-[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]anilino]ethoxy]acetic acid?
The canonical SMILES for 1-[2-(4-aminophenyl)acetyl]azetidin-2-one;1,4-dioxane-2,6-dione;2-[2-oxo-2-[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]anilino]ethoxy]acetic acid is Nc1ccc(CC(=O)N2CCC2=O)cc1.O=C(O)COCC(=O)Nc1ccc(CC(=O)N2CCC2=O)cc1.O=C1COCC(=O)O1.
What is the InChIKey of 1-[2-(4-aminophenyl)acetyl]azetidin-2-one;1,4-dioxane-2,6-dione;2-[2-oxo-2-[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]anilino]ethoxy]acetic acid?
The InChIKey is MPARTMTWNAEHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O6.C11H12N2O2.C4H4O4/c18-12(8-23-9-15(21)22)16-11-3-1-10(2-4-11)7-14(20)17-6-5-13(17)19;12-9-3-1-8(2-4-9)7-11(15)13-6-5-10(13)14;5-3-1-7-2-4(6)8-3/h1-4H,5-9H2,(H,16,18)(H,21,22);1-4H,5-7,12H2;1-2H2.
What are the key properties of 1-[2-(4-aminophenyl)acetyl]azetidin-2-one;1,4-dioxane-2,6-dione;2-[2-oxo-2-[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]anilino]ethoxy]acetic acid?
1-[2-(4-aminophenyl)acetyl]azetidin-2-one;1,4-dioxane-2,6-dione;2-[2-oxo-2-[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]anilino]ethoxy]acetic acid has a molecular weight of 640.60 g/mol, XLogP of -0.32, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-aminophenyl)acetyl]azetidin-2-one;1,4-dioxane-2,6-dione;2-[2-oxo-2-[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]anilino]ethoxy]acetic acid is sourced from PubChem (CID 159630361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).