benzyl 5-amino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-5-oxopentanoate

C20H29N3O6 — CID 3427489

IUPACbenzyl 5-amino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-5-oxopentanoate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)NC(CCC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C20H29N3O6/c1-13(22-19(27)29-20(2,3)4)18(26)23-15(17(21)25)10-11-16(24)28-12-14-8-6-5-7-9-14/h5-9,13,15H,10-12H2,1-4H3,(H2,21,25)(H,22,27)(H,23,26)
InChIKeyGBWLWWKUNXXPCZ-UHFFFAOYSA-N
MW407.47 g/mol
LogP1.39
Rot. Bonds9

About benzyl 5-amino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-5-oxopentanoate

benzyl 5-amino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-5-oxopentanoate (PubChem CID 3427489) has the molecular formula C20H29N3O6 and a molecular weight of 407.47 g/mol. Its IUPAC name is benzyl 5-amino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl 5-amino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-5-oxopentanoate
PubChem CID3427489
Molecular FormulaC20H29N3O6
Molecular Weight407.47 g/mol
Exact Mass407.21
IUPAC Namebenzyl 5-amino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-5-oxopentanoate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)NC(CCC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C20H29N3O6/c1-13(22-19(27)29-20(2,3)4)18(26)23-15(17(21)25)10-11-16(24)28-12-14-8-6-5-7-9-14/h5-9,13,15H,10-12H2,1-4H3,(H2,21,25)(H,22,27)(H,23,26)
InChIKeyGBWLWWKUNXXPCZ-UHFFFAOYSA-N
XLogP1.39
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-amino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-5-oxopentanoate?
The IUPAC name of benzyl 5-amino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-5-oxopentanoate (CID 3427489) is benzyl 5-amino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-5-oxopentanoate.
What is the SMILES notation for benzyl 5-amino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-5-oxopentanoate?
The canonical SMILES for benzyl 5-amino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-5-oxopentanoate is CC(NC(=O)OC(C)(C)C)C(=O)NC(CCC(=O)OCc1ccccc1)C(N)=O.
What is the InChIKey of benzyl 5-amino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-5-oxopentanoate?
The InChIKey is GBWLWWKUNXXPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O6/c1-13(22-19(27)29-20(2,3)4)18(26)23-15(17(21)25)10-11-16(24)28-12-14-8-6-5-7-9-14/h5-9,13,15H,10-12H2,1-4H3,(H2,21,25)(H,22,27)(H,23,26).
What are the key properties of benzyl 5-amino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-5-oxopentanoate?
benzyl 5-amino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-5-oxopentanoate has a molecular weight of 407.47 g/mol, XLogP of 1.39, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-amino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-5-oxopentanoate is sourced from PubChem (CID 3427489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).