(2S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid

C19H26N2O6 — CID 166748507

IUPAC(2S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)N1CCOc2ccccc2C1)C(=O)O
InChIInChI=1S/C19H26N2O6/c1-19(2,3)27-18(25)20-14(17(23)24)8-9-16(22)21-10-11-26-15-7-5-4-6-13(15)12-21/h4-7,14H,8-12H2,1-3H3,(H,20,25)(H,23,24)/t14-/m0/s1
InChIKeyILGIXKACYBYQGX-AWEZNQCLSA-N
MW378.43 g/mol
LogP2.17
Rot. Bonds5

About (2S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid

(2S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid (PubChem CID 166748507) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is (2S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
PubChem CID166748507
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Name(2S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)N1CCOc2ccccc2C1)C(=O)O
InChIInChI=1S/C19H26N2O6/c1-19(2,3)27-18(25)20-14(17(23)24)8-9-16(22)21-10-11-26-15-7-5-4-6-13(15)12-21/h4-7,14H,8-12H2,1-3H3,(H,20,25)(H,23,24)/t14-/m0/s1
InChIKeyILGIXKACYBYQGX-AWEZNQCLSA-N
XLogP2.17
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

methyl (2S)-2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoate;hydrochloride
CID 156858057
2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-3-methoxypropanoic acid
CID 81084567
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3-phenylpiperidin-1-yl)pentanoic acid
CID 166748879
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-oxopiperidin-1-yl)pentanoic acid
CID 22494711
(2R)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 124678500
tert-butyl 4-[[(2S)-3-cyclohexyl-1-[[(2S)-1-diethoxyphosphoryl-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-hydroxy-5-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]piperidine-1-carboxylate
CID 167524659
3-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881682
tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,5-dioxopentan-2-yl]carbamate
CID 91150453
(2R)-5-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 165163536
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate
CID 86717224
3-[3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl(ethyl)amino]propanoic acid
CID 63190578
benzyl (2S)-5-[(3S,4R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 59367082

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid (CID 166748507) is (2S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid is CC(C)(C)OC(=O)N[C@@H](CCC(=O)N1CCOc2ccccc2C1)C(=O)O.
What is the InChIKey of (2S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The InChIKey is ILGIXKACYBYQGX-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H26N2O6/c1-19(2,3)27-18(25)20-14(17(23)24)8-9-16(22)21-10-11-26-15-7-5-4-6-13(15)12-21/h4-7,14H,8-12H2,1-3H3,(H,20,25)(H,23,24)/t14-/m0/s1.
What are the key properties of (2S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
(2S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid has a molecular weight of 378.43 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid is sourced from PubChem (CID 166748507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).