methyl 2-[[2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate

C19H27N3O6 — CID 102368678

IUPACmethyl 2-[[2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CN(Cc1ccccc1)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C19H27N3O6/c1-19(2,3)28-18(26)21-10-16(24)22(12-14-8-6-5-7-9-14)13-15(23)20-11-17(25)27-4/h5-9H,10-13H2,1-4H3,(H,20,23)(H,21,26)
InChIKeyQQAIUSPXDTUUIC-UHFFFAOYSA-N
MW393.44 g/mol
LogP0.83
Rot. Bonds8

About methyl 2-[[2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate

methyl 2-[[2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate (PubChem CID 102368678) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is methyl 2-[[2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate
PubChem CID102368678
Molecular FormulaC19H27N3O6
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Namemethyl 2-[[2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CN(Cc1ccccc1)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C19H27N3O6/c1-19(2,3)28-18(26)21-10-16(24)22(12-14-8-6-5-7-9-14)13-15(23)20-11-17(25)27-4/h5-9H,10-13H2,1-4H3,(H,20,23)(H,21,26)
InChIKeyQQAIUSPXDTUUIC-UHFFFAOYSA-N
XLogP0.83
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate with MolForge

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Related Compounds

methyl (2S)-2-amino-2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 132581423
benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 143832483
methyl 2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 59710144
methyl 4-[[(2-methoxy-2-oxoethyl)-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]benzoate
CID 70317968
[2-[benzyl(ethyl)amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734310
methyl 2-[(3-amino-3-methylbutanoyl)-benzylamino]acetate
CID 64676721
tert-butyl N-[2-[bis(2-diphenylphosphanylethyl)amino]-2-oxoethyl]carbamate
CID 148691344
methyl 2-[[2-[3-[4-[[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]triazol-1-yl]propyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetate
CID 53496809
methyl 2-[benzyl-[3-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-oxopropanoyl]amino]acetate
CID 73195489
tert-butyl N-[2-(benzylamino)-2-oxoethyl]carbamate;methanamine
CID 145259972
2-phenylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11851409
tert-butyl N-[2-oxo-2-[[2-oxo-2-(phenylmethoxyamino)ethyl]amino]ethyl]carbamate
CID 10382434

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate (CID 102368678) is methyl 2-[[2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate is COC(=O)CNC(=O)CN(Cc1ccccc1)C(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate?
The InChIKey is QQAIUSPXDTUUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O6/c1-19(2,3)28-18(26)21-10-16(24)22(12-14-8-6-5-7-9-14)13-15(23)20-11-17(25)27-4/h5-9H,10-13H2,1-4H3,(H,20,23)(H,21,26).
What are the key properties of methyl 2-[[2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate?
methyl 2-[[2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate has a molecular weight of 393.44 g/mol, XLogP of 0.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 102368678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).