tert-butyl (2S)-3-[2-(3-benzoylphenyl)propanoyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C29H37NO7 — CID 142681770

IUPACtert-butyl (2S)-3-[2-(3-benzoylphenyl)propanoyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C(=O)OC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C29H37NO7/c1-18(21-15-12-16-22(17-21)24(31)20-13-10-9-11-14-20)25(32)35-19(2)23(26(33)36-28(3,4)5)30-27(34)37-29(6,7)8/h9-19,23H,1-8H3,(H,30,34)/t18?,19?,23-/m0/s1
InChIKeyJHHCXFIXWUFNRB-XWEVFREBSA-N
MW511.62 g/mol
LogP5.19
Rot. Bonds8

About tert-butyl (2S)-3-[2-(3-benzoylphenyl)propanoyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

tert-butyl (2S)-3-[2-(3-benzoylphenyl)propanoyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 142681770) has the molecular formula C29H37NO7 and a molecular weight of 511.62 g/mol. Its IUPAC name is tert-butyl (2S)-3-[2-(3-benzoylphenyl)propanoyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[2-(3-benzoylphenyl)propanoyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID142681770
Molecular FormulaC29H37NO7
Molecular Weight511.62 g/mol
Exact Mass511.26
IUPAC Nametert-butyl (2S)-3-[2-(3-benzoylphenyl)propanoyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C(=O)OC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C29H37NO7/c1-18(21-15-12-16-22(17-21)24(31)20-13-10-9-11-14-20)25(32)35-19(2)23(26(33)36-28(3,4)5)30-27(34)37-29(6,7)8/h9-19,23H,1-8H3,(H,30,34)/t18?,19?,23-/m0/s1
InChIKeyJHHCXFIXWUFNRB-XWEVFREBSA-N
XLogP5.19
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (2S)-2-(3-benzoylphenyl)propanoate
CID 129318918
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl 2-(3-benzoylphenyl)propanoate
CID 155458267
tert-butyl 2-[3-(1-phenylethenyl)phenyl]propanoate
CID 15718586
(2S)-2-(3-benzoylphenyl)(113C)propanoic acid
CID 10706176
(2R)-2-(3-benzoylphenyl)propanoic acid;2-(3-benzoylphenyl)propanoic acid
CID 159553712
tert-butyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
CID 15743702
tert-butyl N-[(2S,3S)-3-methyl-1-oxo-1-phenylpentan-2-yl]carbamate
CID 11098288
CID 157056025
CID 157056025
2-chloroethyl (2S)-2-(3-benzoylphenyl)propanoate
CID 101053199
methyl 3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 154729915
tert-butyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 101391393
[(3S)-4-ethyl-3-phenylhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135199460

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[2-(3-benzoylphenyl)propanoyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of tert-butyl (2S)-3-[2-(3-benzoylphenyl)propanoyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 142681770) is tert-butyl (2S)-3-[2-(3-benzoylphenyl)propanoyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for tert-butyl (2S)-3-[2-(3-benzoylphenyl)propanoyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for tert-butyl (2S)-3-[2-(3-benzoylphenyl)propanoyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C(=O)OC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of tert-butyl (2S)-3-[2-(3-benzoylphenyl)propanoyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is JHHCXFIXWUFNRB-XWEVFREBSA-N. The full InChI is InChI=1S/C29H37NO7/c1-18(21-15-12-16-22(17-21)24(31)20-13-10-9-11-14-20)25(32)35-19(2)23(26(33)36-28(3,4)5)30-27(34)37-29(6,7)8/h9-19,23H,1-8H3,(H,30,34)/t18?,19?,23-/m0/s1.
What are the key properties of tert-butyl (2S)-3-[2-(3-benzoylphenyl)propanoyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
tert-butyl (2S)-3-[2-(3-benzoylphenyl)propanoyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 511.62 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[2-(3-benzoylphenyl)propanoyloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 142681770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).