butan-2-yl 2-[(3S)-3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate;(2R,3R)-2,3-dihydroxybutanedioic acid

C20H28N2O9 — CID 118856017

IUPACbutan-2-yl 2-[(3S)-3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCCC(C)OC(=O)CN1C(=O)[C@@H](N)CCc2ccccc21.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C16H22N2O3.C4H6O6/c1-3-11(2)21-15(19)10-18-14-7-5-4-6-12(14)8-9-13(17)16(18)20;5-1(3(7)8)2(6)4(9)10/h4-7,11,13H,3,8-10,17H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t11?,13-;1-,2-/m01/s1
InChIKeySMVCNOHOEVTUAS-VUBHDIFTSA-N
MW440.45 g/mol
LogP-0.49
Rot. Bonds7

About butan-2-yl 2-[(3S)-3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate;(2R,3R)-2,3-dihydroxybutanedioic acid

butan-2-yl 2-[(3S)-3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 118856017) has the molecular formula C20H28N2O9 and a molecular weight of 440.45 g/mol. Its IUPAC name is butan-2-yl 2-[(3S)-3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Namebutan-2-yl 2-[(3S)-3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate;(2R,3R)-2,3-dihydroxybutanedioic acid
PubChem CID118856017
Molecular FormulaC20H28N2O9
Molecular Weight440.45 g/mol
Exact Mass440.18
IUPAC Namebutan-2-yl 2-[(3S)-3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCCC(C)OC(=O)CN1C(=O)[C@@H](N)CCc2ccccc21.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C16H22N2O3.C4H6O6/c1-3-11(2)21-15(19)10-18-14-7-5-4-6-12(14)8-9-13(17)16(18)20;5-1(3(7)8)2(6)4(9)10/h4-7,11,13H,3,8-10,17H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t11?,13-;1-,2-/m01/s1
InChIKeySMVCNOHOEVTUAS-VUBHDIFTSA-N
XLogP-0.49
TPSA187.69 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
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 butan-2-yl 2-[(3S)-3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate;(2R,3R)-2,3-dihydroxybutanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-(3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate;2,3-dihydroxybutanedioic acid
CID 14017565
ethyl 2-(3-amino-2-oxo-4,5,6,7-tetrahydro-3H-1-benzazonin-1-yl)acetate
CID 13338733
3-amino-1-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 18612553
3-amino-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 21478504
2-[(3R)-3-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid;hydrochloride
CID 56924237
ethyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetate
CID 13338741
2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 66746620
2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetic acid;hydrochloride
CID 13338738
2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid chloride
CID 71296885
2-(3-amino-2-oxo-3,4-dihydroquinolin-1-yl)-N,N-dimethylacetamide
CID 68898482
(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride
CID 13243516
3-methyl-2-[[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]amino]pentanoic acid
CID 119212127

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[(3S)-3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate;(2R,3R)-2,3-dihydroxybutanedioic acid?
The IUPAC name of 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) is butan-2-yl 2-[(3S)-3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate;(2R,3R)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for butan-2-yl 2-[(3S)-3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate;(2R,3R)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for butan-2-yl 2-[(3S)-3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate;(2R,3R)-2,3-dihydroxybutanedioic acid is CCC(C)OC(=O)CN1C(=O)[C@@H](N)CCc2ccccc21.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of butan-2-yl 2-[(3S)-3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate;(2R,3R)-2,3-dihydroxybutanedioic acid?
The InChIKey is SMVCNOHOEVTUAS-VUBHDIFTSA-N. The full InChI is InChI=1S/C16H22N2O3.C4H6O6/c1-3-11(2)21-15(19)10-18-14-7-5-4-6-12(14)8-9-13(17)16(18)20;5-1(3(7)8)2(6)4(9)10/h4-7,11,13H,3,8-10,17H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t11?,13-;1-,2-/m01/s1.
What are the key properties of butan-2-yl 2-[(3S)-3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate;(2R,3R)-2,3-dihydroxybutanedioic acid?
butan-2-yl 2-[(3S)-3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 440.45 g/mol, XLogP of -0.49, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-[(3S)-3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 118856017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).