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

C23H35N3O6 — CID 18013102

IUPACmethyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate
SMILESCCC(C)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccccc1
InChIInChI=1S/C23H35N3O6/c1-8-15(2)26(21(29)16(3)25-22(30)32-23(4,5)6)19(17-12-10-9-11-13-17)20(28)24-14-18(27)31-7/h9-13,15-16,19H,8,14H2,1-7H3,(H,24,28)(H,25,30)
InChIKeyDOBXPIGKESIJRW-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.56
Rot. Bonds9

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

methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate (PubChem CID 18013102) has the molecular formula C23H35N3O6 and a molecular weight of 449.55 g/mol. Its IUPAC name is methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate
PubChem CID18013102
Molecular FormulaC23H35N3O6
Molecular Weight449.55 g/mol
Exact Mass449.25
IUPAC Namemethyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate
SMILESCCC(C)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccccc1
InChIInChI=1S/C23H35N3O6/c1-8-15(2)26(21(29)16(3)25-22(30)32-23(4,5)6)19(17-12-10-9-11-13-17)20(28)24-14-18(27)31-7/h9-13,15-16,19H,8,14H2,1-7H3,(H,24,28)(H,25,30)
InChIKeyDOBXPIGKESIJRW-UHFFFAOYSA-N
XLogP2.56
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
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-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate
CID 18013177
methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate
CID 18013237
methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate
CID 18012532
methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate
CID 18011107
tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-butan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18013244
methyl 2-[[2-(3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propan-2-ylamino]acetyl]amino]acetate
CID 18011722
methyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-methylphenyl)acetyl]amino]acetate
CID 18014287
ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate
CID 18013161
tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18013135
methyl 2-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate
CID 18024652
methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate
CID 18216329
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-phenylacetyl]amino]acetate
CID 18054142

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate (CID 18013102) is methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate is CCC(C)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccccc1.
What is the InChIKey of methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate?
The InChIKey is DOBXPIGKESIJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O6/c1-8-15(2)26(21(29)16(3)25-22(30)32-23(4,5)6)19(17-12-10-9-11-13-17)20(28)24-14-18(27)31-7/h9-13,15-16,19H,8,14H2,1-7H3,(H,24,28)(H,25,30).
What are the key properties of methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate?
methyl 2-[[2-[butan-2-yl-[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, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate is sourced from PubChem (CID 18013102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).