methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate

C23H35N3O6 — CID 18012532

IUPACmethyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(c1ccccc1)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C23H35N3O6/c1-15(25-21(30)32-23(5,6)7)20(29)26(22(2,3)4)18(16-12-10-9-11-13-16)19(28)24-14-17(27)31-8/h9-13,15,18H,14H2,1-8H3,(H,24,28)(H,25,30)
InChIKeyWQBPLPONBKQBRT-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.56
Rot. Bonds7

About methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate

methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate (PubChem CID 18012532) has the molecular formula C23H35N3O6 and a molecular weight of 449.55 g/mol. Its IUPAC name is methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate
PubChem CID18012532
Molecular FormulaC23H35N3O6
Molecular Weight449.55 g/mol
Exact Mass449.25
IUPAC Namemethyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(c1ccccc1)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C23H35N3O6/c1-15(25-21(30)32-23(5,6)7)20(29)26(22(2,3)4)18(16-12-10-9-11-13-16)19(28)24-14-17(27)31-8/h9-13,15,18H,14H2,1-8H3,(H,24,28)(H,25,30)
InChIKeyWQBPLPONBKQBRT-UHFFFAOYSA-N
XLogP2.56
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate with MolForge

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Related Compounds

ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]propanoate
CID 18012531
methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate
CID 18013102
methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate
CID 18011107
methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate
CID 18012652
methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate
CID 18215774
tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18012580
tert-butyl N-[1-[tert-butyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18012526
tert-butyl N-[1-[2-methylbutan-2-yl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18013662
methyl 2-[[2-(3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propan-2-ylamino]acetyl]amino]acetate
CID 18011722
methyl 2-[[2-[2-methylbutan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-phenylacetyl]amino]acetate
CID 18059272
tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 18012620
methyl 2-[[2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-phenylacetyl]amino]acetate
CID 18022507

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate (CID 18012532) is methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate is COC(=O)CNC(=O)C(c1ccccc1)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate?
The InChIKey is WQBPLPONBKQBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O6/c1-15(25-21(30)32-23(5,6)7)20(29)26(22(2,3)4)18(16-12-10-9-11-13-16)19(28)24-14-17(27)31-8/h9-13,15,18H,14H2,1-8H3,(H,24,28)(H,25,30).
What are the key properties of methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate?
methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate has a molecular weight of 449.55 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate is sourced from PubChem (CID 18012532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).