tert-butyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]-2-phenylacetyl]amino]-3-phenylpropanoate

C31H43N3O6 — CID 18017375

IUPACtert-butyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]-2-phenylacetyl]amino]-3-phenylpropanoate
SMILESCC(C)N(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C31H43N3O6/c1-21(2)34(25(35)20-32-29(38)40-31(6,7)8)26(23-17-13-10-14-18-23)27(36)33-24(28(37)39-30(3,4)5)19-22-15-11-9-12-16-22/h9-18,21,24,26H,19-20H2,1-8H3,(H,32,38)(H,33,36)
InChIKeyKJHDDIUNGYJXDP-UHFFFAOYSA-N
MW553.70 g/mol
LogP4.56
Rot. Bonds10

About tert-butyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]-2-phenylacetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]-2-phenylacetyl]amino]-3-phenylpropanoate (PubChem CID 18017375) has the molecular formula C31H43N3O6 and a molecular weight of 553.70 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]-2-phenylacetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]-2-phenylacetyl]amino]-3-phenylpropanoate
PubChem CID18017375
Molecular FormulaC31H43N3O6
Molecular Weight553.70 g/mol
Exact Mass553.32
IUPAC Nametert-butyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]-2-phenylacetyl]amino]-3-phenylpropanoate
SMILESCC(C)N(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C31H43N3O6/c1-21(2)34(25(35)20-32-29(38)40-31(6,7)8)26(23-17-13-10-14-18-23)27(36)33-24(28(37)39-30(3,4)5)19-22-15-11-9-12-16-22/h9-18,21,24,26H,19-20H2,1-8H3,(H,32,38)(H,33,36)
InChIKeyKJHDDIUNGYJXDP-UHFFFAOYSA-N
XLogP4.56
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.70
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate
CID 18017645
tert-butyl N-[2-[[2-(benzylamino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017369
tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]-2-phenylacetyl]amino]-3-phenylpropanoate
CID 18068675
tert-butyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18019055
tert-butyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18019010
tert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propylamino]acetyl]amino]-3-phenylpropanoate
CID 18017255
tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18034535
tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 18018245
tert-butyl 2-[[2-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate
CID 18057365
tert-butyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 18016820
tert-butyl 2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18040235
tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214757

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]-2-phenylacetyl]amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]-2-phenylacetyl]amino]-3-phenylpropanoate (CID 18017375) is tert-butyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]-2-phenylacetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]-2-phenylacetyl]amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]-2-phenylacetyl]amino]-3-phenylpropanoate is CC(C)N(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]-2-phenylacetyl]amino]-3-phenylpropanoate?
The InChIKey is KJHDDIUNGYJXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O6/c1-21(2)34(25(35)20-32-29(38)40-31(6,7)8)26(23-17-13-10-14-18-23)27(36)33-24(28(37)39-30(3,4)5)19-22-15-11-9-12-16-22/h9-18,21,24,26H,19-20H2,1-8H3,(H,32,38)(H,33,36).
What are the key properties of tert-butyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]-2-phenylacetyl]amino]-3-phenylpropanoate?
tert-butyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]-2-phenylacetyl]amino]-3-phenylpropanoate has a molecular weight of 553.70 g/mol, XLogP of 4.56, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]-2-phenylacetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18017375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).