tert-butyl (3R)-5-methyl-3-[[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-phenylmethoxycarbonylamino]methyl]hexanoate

C30H42N2O5 — CID 11081791

IUPACtert-butyl (3R)-5-methyl-3-[[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-phenylmethoxycarbonylamino]methyl]hexanoate
SMILESCNC(=O)[C@H](Cc1ccccc1)N(CC(CC(=O)OC(C)(C)C)CC(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C30H42N2O5/c1-22(2)17-25(19-27(33)37-30(3,4)5)20-32(29(35)36-21-24-15-11-8-12-16-24)26(28(34)31-6)18-23-13-9-7-10-14-23/h7-16,22,25-26H,17-21H2,1-6H3,(H,31,34)/t25?,26-/m0/s1
InChIKeyKTSIUTJBHWWUSP-AMVUTOCUSA-N
MW510.68 g/mol
LogP5.38
Rot. Bonds12

About tert-butyl (3R)-5-methyl-3-[[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-phenylmethoxycarbonylamino]methyl]hexanoate

tert-butyl (3R)-5-methyl-3-[[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-phenylmethoxycarbonylamino]methyl]hexanoate (PubChem CID 11081791) has the molecular formula C30H42N2O5 and a molecular weight of 510.68 g/mol. Its IUPAC name is tert-butyl (3R)-5-methyl-3-[[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-phenylmethoxycarbonylamino]methyl]hexanoate.

Molecular Properties

Compound Nametert-butyl (3R)-5-methyl-3-[[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-phenylmethoxycarbonylamino]methyl]hexanoate
PubChem CID11081791
Molecular FormulaC30H42N2O5
Molecular Weight510.68 g/mol
Exact Mass510.31
IUPAC Nametert-butyl (3R)-5-methyl-3-[[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-phenylmethoxycarbonylamino]methyl]hexanoate
SMILESCNC(=O)[C@H](Cc1ccccc1)N(CC(CC(=O)OC(C)(C)C)CC(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C30H42N2O5/c1-22(2)17-25(19-27(33)37-30(3,4)5)20-32(29(35)36-21-24-15-11-8-12-16-24)26(28(34)31-6)18-23-13-9-7-10-14-23/h7-16,22,25-26H,17-21H2,1-6H3,(H,31,34)/t25?,26-/m0/s1
InChIKeyKTSIUTJBHWWUSP-AMVUTOCUSA-N
XLogP5.38
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R)-5-methyl-3-[[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-phenylmethoxycarbonylamino]methyl]hexanoate with MolForge

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Related Compounds

benzyl (2R)-2-[[(2S)-2-[deuteriomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 141449734
tert-butyl (2R)-4-[bis(phenylmethoxycarbonyl)amino]-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoate
CID 10078561
benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 57130823
(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 118678929
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 11101928
tert-butyl N-[(2R)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 54358970
methyl 2-methyl-3-[[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-4-phenylbutanoate
CID 123504507
tert-butyl (2S)-2-[[(2S)-4-methyl-2-[methyl-[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 175780855
tert-butyl N-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamate
CID 141416319
(2S)-2-[[(2R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-3-phenylpropanoic acid
CID 158096887
tert-butyl 2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]-[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]acetate
CID 57029548
benzyl (3R)-4-amino-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-oxobutanoate
CID 70618534

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-5-methyl-3-[[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-phenylmethoxycarbonylamino]methyl]hexanoate?
The IUPAC name of tert-butyl (3R)-5-methyl-3-[[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-phenylmethoxycarbonylamino]methyl]hexanoate (CID 11081791) is tert-butyl (3R)-5-methyl-3-[[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-phenylmethoxycarbonylamino]methyl]hexanoate.
What is the SMILES notation for tert-butyl (3R)-5-methyl-3-[[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-phenylmethoxycarbonylamino]methyl]hexanoate?
The canonical SMILES for tert-butyl (3R)-5-methyl-3-[[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-phenylmethoxycarbonylamino]methyl]hexanoate is CNC(=O)[C@H](Cc1ccccc1)N(CC(CC(=O)OC(C)(C)C)CC(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (3R)-5-methyl-3-[[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-phenylmethoxycarbonylamino]methyl]hexanoate?
The InChIKey is KTSIUTJBHWWUSP-AMVUTOCUSA-N. The full InChI is InChI=1S/C30H42N2O5/c1-22(2)17-25(19-27(33)37-30(3,4)5)20-32(29(35)36-21-24-15-11-8-12-16-24)26(28(34)31-6)18-23-13-9-7-10-14-23/h7-16,22,25-26H,17-21H2,1-6H3,(H,31,34)/t25?,26-/m0/s1.
What are the key properties of tert-butyl (3R)-5-methyl-3-[[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-phenylmethoxycarbonylamino]methyl]hexanoate?
tert-butyl (3R)-5-methyl-3-[[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-phenylmethoxycarbonylamino]methyl]hexanoate has a molecular weight of 510.68 g/mol, XLogP of 5.38, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-5-methyl-3-[[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-phenylmethoxycarbonylamino]methyl]hexanoate is sourced from PubChem (CID 11081791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).