benzyl (2R)-2-amino-2-methyl-4-(1,4-oxazepan-4-yl)-3-oxobutanoate

C17H24N2O4 — CID 176955961

IUPACbenzyl (2R)-2-amino-2-methyl-4-(1,4-oxazepan-4-yl)-3-oxobutanoate
SMILESC[C@@](N)(C(=O)CN1CCCOCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H24N2O4/c1-17(18,15(20)12-19-8-5-10-22-11-9-19)16(21)23-13-14-6-3-2-4-7-14/h2-4,6-7H,5,8-13,18H2,1H3/t17-/m1/s1
InChIKeyQXABWRSCABJBIA-QGZVFWFLSA-N
MW320.39 g/mol
LogP0.74
Rot. Bonds6

About benzyl (2R)-2-amino-2-methyl-4-(1,4-oxazepan-4-yl)-3-oxobutanoate

benzyl (2R)-2-amino-2-methyl-4-(1,4-oxazepan-4-yl)-3-oxobutanoate (PubChem CID 176955961) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is benzyl (2R)-2-amino-2-methyl-4-(1,4-oxazepan-4-yl)-3-oxobutanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-amino-2-methyl-4-(1,4-oxazepan-4-yl)-3-oxobutanoate
PubChem CID176955961
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Namebenzyl (2R)-2-amino-2-methyl-4-(1,4-oxazepan-4-yl)-3-oxobutanoate
SMILESC[C@@](N)(C(=O)CN1CCCOCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H24N2O4/c1-17(18,15(20)12-19-8-5-10-22-11-9-19)16(21)23-13-14-6-3-2-4-7-14/h2-4,6-7H,5,8-13,18H2,1H3/t17-/m1/s1
InChIKeyQXABWRSCABJBIA-QGZVFWFLSA-N
XLogP0.74
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-(1,7,13-trioxa-4,10,16-triazacyclooctadec-4-yl)acetate
CID 177188457
benzyl 2-(azetidin-1-yl)acetate
CID 140980014
methyl 2-amino-4-(1,4-oxazepan-4-yl)-2-phenylbutanoate
CID 116693847
benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate
CID 101385594
benzyl N-morpholin-4-ylcarbamate
CID 54530052
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-morpholin-4-ylbutanoate
CID 59414273
tert-butyl (2S)-4-morpholin-4-yl-2-(phenylmethoxycarbonylamino)butanoate
CID 10595823
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
3-O-benzyl 1-O-(2,2-dimethylpropanoyl) 2-amino-2-methylpropanedioate
CID 151857946
benzyl N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-morpholin-4-ylpropyl]carbamate
CID 50986379
benzyl (2S)-4-methyl-2-[[2-[16-[2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetyl]amino]pentanoate
CID 99662039
benzyl N-(piperidin-1-ylmethyl)carbamate
CID 22375295

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-amino-2-methyl-4-(1,4-oxazepan-4-yl)-3-oxobutanoate?
The IUPAC name of benzyl (2R)-2-amino-2-methyl-4-(1,4-oxazepan-4-yl)-3-oxobutanoate (CID 176955961) is benzyl (2R)-2-amino-2-methyl-4-(1,4-oxazepan-4-yl)-3-oxobutanoate.
What is the SMILES notation for benzyl (2R)-2-amino-2-methyl-4-(1,4-oxazepan-4-yl)-3-oxobutanoate?
The canonical SMILES for benzyl (2R)-2-amino-2-methyl-4-(1,4-oxazepan-4-yl)-3-oxobutanoate is C[C@@](N)(C(=O)CN1CCCOCC1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-amino-2-methyl-4-(1,4-oxazepan-4-yl)-3-oxobutanoate?
The InChIKey is QXABWRSCABJBIA-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-17(18,15(20)12-19-8-5-10-22-11-9-19)16(21)23-13-14-6-3-2-4-7-14/h2-4,6-7H,5,8-13,18H2,1H3/t17-/m1/s1.
What are the key properties of benzyl (2R)-2-amino-2-methyl-4-(1,4-oxazepan-4-yl)-3-oxobutanoate?
benzyl (2R)-2-amino-2-methyl-4-(1,4-oxazepan-4-yl)-3-oxobutanoate has a molecular weight of 320.39 g/mol, XLogP of 0.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-amino-2-methyl-4-(1,4-oxazepan-4-yl)-3-oxobutanoate is sourced from PubChem (CID 176955961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).