methyl (2R)-4-methylsulfanyl-2-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]butanoate

C17H22N2O5S — CID 9427133

IUPACmethyl (2R)-4-methylsulfanyl-2-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]butanoate
SMILESCOC(=O)[C@@H](CCSC)NC(=O)CN1C(=O)CCOc2ccccc21
InChIInChI=1S/C17H22N2O5S/c1-23-17(22)12(8-10-25-2)18-15(20)11-19-13-5-3-4-6-14(13)24-9-7-16(19)21/h3-6,12H,7-11H2,1-2H3,(H,18,20)/t12-/m1/s1
InChIKeyXRDWUQCGEYMLNF-GFCCVEGCSA-N
MW366.44 g/mol
LogP1.21
Rot. Bonds7

About methyl (2R)-4-methylsulfanyl-2-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]butanoate

methyl (2R)-4-methylsulfanyl-2-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]butanoate (PubChem CID 9427133) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is methyl (2R)-4-methylsulfanyl-2-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2R)-4-methylsulfanyl-2-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]butanoate
PubChem CID9427133
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Namemethyl (2R)-4-methylsulfanyl-2-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]butanoate
SMILESCOC(=O)[C@@H](CCSC)NC(=O)CN1C(=O)CCOc2ccccc21
InChIInChI=1S/C17H22N2O5S/c1-23-17(22)12(8-10-25-2)18-15(20)11-19-13-5-3-4-6-14(13)24-9-7-16(19)21/h3-6,12H,7-11H2,1-2H3,(H,18,20)/t12-/m1/s1
InChIKeyXRDWUQCGEYMLNF-GFCCVEGCSA-N
XLogP1.21
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-4-methylsulfanyl-2-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]butanoate with MolForge

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Related Compounds

2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-propan-2-ylacetamide
CID 18107960
methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylsulfanylbutanoate
CID 10337936
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9258397
2-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]-2-phenylacetamide
CID 71900075
N-[(1S)-1-(furan-2-yl)ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9482186
N-(3-methylphenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9038995
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9225138
5-(3-methoxy-2-oxopropyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 107507712
N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9162371
1-[(2S)-1-methoxypropan-2-yl]-3-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]thiourea
CID 9367595
N-[(4-methoxyphenyl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 8006590
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630146

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-methylsulfanyl-2-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]butanoate?
The IUPAC name of methyl (2R)-4-methylsulfanyl-2-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]butanoate (CID 9427133) is methyl (2R)-4-methylsulfanyl-2-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]butanoate.
What is the SMILES notation for methyl (2R)-4-methylsulfanyl-2-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]butanoate?
The canonical SMILES for methyl (2R)-4-methylsulfanyl-2-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]butanoate is COC(=O)[C@@H](CCSC)NC(=O)CN1C(=O)CCOc2ccccc21.
What is the InChIKey of methyl (2R)-4-methylsulfanyl-2-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]butanoate?
The InChIKey is XRDWUQCGEYMLNF-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-23-17(22)12(8-10-25-2)18-15(20)11-19-13-5-3-4-6-14(13)24-9-7-16(19)21/h3-6,12H,7-11H2,1-2H3,(H,18,20)/t12-/m1/s1.
What are the key properties of methyl (2R)-4-methylsulfanyl-2-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]butanoate?
methyl (2R)-4-methylsulfanyl-2-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]butanoate has a molecular weight of 366.44 g/mol, XLogP of 1.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-methylsulfanyl-2-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]butanoate is sourced from PubChem (CID 9427133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).