tert-butyl 2-(3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate;2,3-dihydroxybutanedioic acid

C20H28N2O9 — CID 14017565

IUPACtert-butyl 2-(3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate;2,3-dihydroxybutanedioic acid
SMILESCC(C)(C)OC(=O)CN1C(=O)C(N)CCc2ccccc21.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C16H22N2O3.C4H6O6/c1-16(2,3)21-14(19)10-18-13-7-5-4-6-11(13)8-9-12(17)15(18)20;5-1(3(7)8)2(6)4(9)10/h4-7,12H,8-10,17H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyDLYKUHWZMNJPSM-UHFFFAOYSA-N
MW440.45 g/mol
LogP-0.49
Rot. Bonds5

About tert-butyl 2-(3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate;2,3-dihydroxybutanedioic acid

tert-butyl 2-(3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate;2,3-dihydroxybutanedioic acid (PubChem CID 14017565) has the molecular formula C20H28N2O9 and a molecular weight of 440.45 g/mol. Its IUPAC name is tert-butyl 2-(3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Nametert-butyl 2-(3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate;2,3-dihydroxybutanedioic acid
PubChem CID14017565
Molecular FormulaC20H28N2O9
Molecular Weight440.45 g/mol
Exact Mass440.18
IUPAC Nametert-butyl 2-(3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate;2,3-dihydroxybutanedioic acid
SMILESCC(C)(C)OC(=O)CN1C(=O)C(N)CCc2ccccc21.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C16H22N2O3.C4H6O6/c1-16(2,3)21-14(19)10-18-13-7-5-4-6-11(13)8-9-12(17)15(18)20;5-1(3(7)8)2(6)4(9)10/h4-7,12H,8-10,17H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyDLYKUHWZMNJPSM-UHFFFAOYSA-N
XLogP-0.49
TPSA187.69 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 5-0.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-(3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate;2,3-dihydroxybutanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

butan-2-yl 2-[(3S)-3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 118856017
ethyl 2-(3-amino-2-oxo-4,5,6,7-tetrahydro-3H-1-benzazonin-1-yl)acetate
CID 13338733
tert-butyl 2-(2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)acetate
CID 143520690
tert-butyl 2-[3-(naphthalene-2-carbonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
CID 14590302
3-amino-1-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 18612553
[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoate
CID 71000949
tert-butyl 2-[(4R)-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 125482450
[2-(2,2-dimethylpropanoyloxy)-1-[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]ethyl]-ethoxyphosphinic acid
CID 86754460
3-amino-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 21478504
benzyl 4-[[3-ethoxy-2-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-oxopropyl]sulfanylmethyl]piperidine-1-carboxylate
CID 14675953
[1-(2,2-dimethylpropanoyloxy)-1-[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]ethyl]-ethoxyphosphinic acid
CID 91206647
tert-butyl 2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
CID 10477770

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate;2,3-dihydroxybutanedioic acid?
The IUPAC name of tert-butyl 2-(3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate;2,3-dihydroxybutanedioic acid (CID 14017565) is tert-butyl 2-(3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for tert-butyl 2-(3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate;2,3-dihydroxybutanedioic acid?
The canonical SMILES for tert-butyl 2-(3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate;2,3-dihydroxybutanedioic acid is CC(C)(C)OC(=O)CN1C(=O)C(N)CCc2ccccc21.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of tert-butyl 2-(3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate;2,3-dihydroxybutanedioic acid?
The InChIKey is DLYKUHWZMNJPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3.C4H6O6/c1-16(2,3)21-14(19)10-18-13-7-5-4-6-11(13)8-9-12(17)15(18)20;5-1(3(7)8)2(6)4(9)10/h4-7,12H,8-10,17H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of tert-butyl 2-(3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate;2,3-dihydroxybutanedioic acid?
tert-butyl 2-(3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate;2,3-dihydroxybutanedioic acid has a molecular weight of 440.45 g/mol, XLogP of -0.49, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 14017565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).