methyl (2S)-2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoate;hydrochloride

C15H21ClN2O4 — CID 156858057

IUPACmethyl (2S)-2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)CCC(=O)N1CCOc2ccccc2C1.Cl
InChIInChI=1S/C15H20N2O4.ClH/c1-20-15(19)12(16)6-7-14(18)17-8-9-21-13-5-3-2-4-11(13)10-17;/h2-5,12H,6-10,16H2,1H3;1H/t12-;/m0./s1
InChIKeyJKNQUHGZZUZXNS-YDALLXLXSA-N
MW328.80 g/mol
LogP1.11
Rot. Bonds4

About methyl (2S)-2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoate;hydrochloride

methyl (2S)-2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoate;hydrochloride (PubChem CID 156858057) has the molecular formula C15H21ClN2O4 and a molecular weight of 328.80 g/mol. Its IUPAC name is methyl (2S)-2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoate;hydrochloride
PubChem CID156858057
Molecular FormulaC15H21ClN2O4
Molecular Weight328.80 g/mol
Exact Mass328.12
IUPAC Namemethyl (2S)-2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)CCC(=O)N1CCOc2ccccc2C1.Cl
InChIInChI=1S/C15H20N2O4.ClH/c1-20-15(19)12(16)6-7-14(18)17-8-9-21-13-5-3-2-4-11(13)10-17;/h2-5,12H,6-10,16H2,1H3;1H/t12-;/m0./s1
InChIKeyJKNQUHGZZUZXNS-YDALLXLXSA-N
XLogP1.11
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoate;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoic acid
CID 166748781
methyl 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoate
CID 55159851
methyl (2S)-2-amino-5-oxo-5-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pentanoate
CID 156858154
2-amino-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-1-one
CID 61219541
(2S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 166748507
ethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 61068779
3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N'-hydroxy-3-oxopropanimidamide
CID 76988166
1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(4-methoxyphenyl)ethanone
CID 50840918
3-[3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl(ethyl)amino]propanoic acid
CID 63190578
1-[18,39-di(dodecanoyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaen-12-yl]dodecan-1-one
CID 101051038
2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-3-methoxypropanoic acid
CID 81084567
2-bromo-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 107904804

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoate;hydrochloride (CID 156858057) is methyl (2S)-2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoate;hydrochloride is COC(=O)[C@@H](N)CCC(=O)N1CCOc2ccccc2C1.Cl.
What is the InChIKey of methyl (2S)-2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoate;hydrochloride?
The InChIKey is JKNQUHGZZUZXNS-YDALLXLXSA-N. The full InChI is InChI=1S/C15H20N2O4.ClH/c1-20-15(19)12(16)6-7-14(18)17-8-9-21-13-5-3-2-4-11(13)10-17;/h2-5,12H,6-10,16H2,1H3;1H/t12-;/m0./s1.
What are the key properties of methyl (2S)-2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoate;hydrochloride?
methyl (2S)-2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoate;hydrochloride has a molecular weight of 328.80 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoate;hydrochloride is sourced from PubChem (CID 156858057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).