ethyl 5-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate

C17H28N4O6 — CID 66952512

IUPACethyl 5-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)o1
InChIInChI=1S/C17H28N4O6/c1-8-25-14(23)13-21-20-10(26-13)9-18-12(22)11(16(2,3)4)19-15(24)27-17(5,6)7/h11H,8-9H2,1-7H3,(H,18,22)(H,19,24)/t11-/m1/s1
InChIKeyAJTKOAIAOKEOAN-LLVKDONJSA-N
MW384.43 g/mol
LogP1.80
Rot. Bonds6

About ethyl 5-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate

ethyl 5-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate (PubChem CID 66952512) has the molecular formula C17H28N4O6 and a molecular weight of 384.43 g/mol. Its IUPAC name is ethyl 5-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate
PubChem CID66952512
Molecular FormulaC17H28N4O6
Molecular Weight384.43 g/mol
Exact Mass384.20
IUPAC Nameethyl 5-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)o1
InChIInChI=1S/C17H28N4O6/c1-8-25-14(23)13-21-20-10(26-13)9-18-12(22)11(16(2,3)4)19-15(24)27-17(5,6)7/h11H,8-9H2,1-7H3,(H,18,22)(H,19,24)/t11-/m1/s1
InChIKeyAJTKOAIAOKEOAN-LLVKDONJSA-N
XLogP1.80
TPSA132.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate (CID 66952512) is ethyl 5-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)o1.
What is the InChIKey of ethyl 5-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is AJTKOAIAOKEOAN-LLVKDONJSA-N. The full InChI is InChI=1S/C17H28N4O6/c1-8-25-14(23)13-21-20-10(26-13)9-18-12(22)11(16(2,3)4)19-15(24)27-17(5,6)7/h11H,8-9H2,1-7H3,(H,18,22)(H,19,24)/t11-/m1/s1.
What are the key properties of ethyl 5-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 384.43 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 66952512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).