benzyl (3R)-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate

C18H25NO5 — CID 158977927

IUPACbenzyl (3R)-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate
SMILESC[C@H](CC(=O)OCc1ccccc1)C(=O)NCC(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO5/c1-13(17(22)19-11-16(21)24-18(2,3)4)10-15(20)23-12-14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3,(H,19,22)/t13-/m1/s1
InChIKeyXQTWXJPHERCYNH-CYBMUJFWSA-N
MW335.40 g/mol
LogP2.21
Rot. Bonds7

About benzyl (3R)-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate

benzyl (3R)-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate (PubChem CID 158977927) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is benzyl (3R)-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (3R)-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate
PubChem CID158977927
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Namebenzyl (3R)-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate
SMILESC[C@H](CC(=O)OCc1ccccc1)C(=O)NCC(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO5/c1-13(17(22)19-11-16(21)24-18(2,3)4)10-15(20)23-12-14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3,(H,19,22)/t13-/m1/s1
InChIKeyXQTWXJPHERCYNH-CYBMUJFWSA-N
XLogP2.21
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl (3R)-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate with MolForge

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Related Compounds

benzyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 10980600
benzyl (3S)-4-[(2-methoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 156621116
tert-butyl 2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]acetate
CID 10412070
methyl (3S)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxo-3-(phenylmethoxyamino)butanoate
CID 138963976
tert-butyl 2-[[(2S)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]acetate
CID 90850485
benzyl (2S)-2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoyl]amino]propanoate
CID 69333311
benzyl 2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate
CID 131720212
benzyl (4S)-4-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate
CID 102113692
tert-butyl 2-(2-phenylmethoxycarbonylhydrazinyl)acetate
CID 14182511
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
dibenzyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]butanedioate
CID 58688061
benzyl (3S)-4-[[3-(3,4-difluorophenyl)-2-oxopropyl]amino]-3-methyl-4-oxobutanoate
CID 165050892

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate?
The IUPAC name of benzyl (3R)-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate (CID 158977927) is benzyl (3R)-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate.
What is the SMILES notation for benzyl (3R)-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate?
The canonical SMILES for benzyl (3R)-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate is C[C@H](CC(=O)OCc1ccccc1)C(=O)NCC(=O)OC(C)(C)C.
What is the InChIKey of benzyl (3R)-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate?
The InChIKey is XQTWXJPHERCYNH-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H25NO5/c1-13(17(22)19-11-16(21)24-18(2,3)4)10-15(20)23-12-14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3,(H,19,22)/t13-/m1/s1.
What are the key properties of benzyl (3R)-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate?
benzyl (3R)-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate has a molecular weight of 335.40 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 158977927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).