ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxy-2-(1-methylimidazol-4-yl)hexanoate

C22H37N3O7 — CID 71202514

IUPACethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxy-2-(1-methylimidazol-4-yl)hexanoate
SMILESCCOC(=O)C(c1cn(C)cn1)C(O)CCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H37N3O7/c1-9-30-18(27)17(15-13-24(8)14-23-15)16(26)11-10-12-25(19(28)31-21(2,3)4)20(29)32-22(5,6)7/h13-14,16-17,26H,9-12H2,1-8H3
InChIKeyVIFBLMQHCJQKJT-UHFFFAOYSA-N
MW455.55 g/mol
LogP3.38
Rot. Bonds8

About ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxy-2-(1-methylimidazol-4-yl)hexanoate

ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxy-2-(1-methylimidazol-4-yl)hexanoate (PubChem CID 71202514) has the molecular formula C22H37N3O7 and a molecular weight of 455.55 g/mol. Its IUPAC name is ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxy-2-(1-methylimidazol-4-yl)hexanoate.

Molecular Properties

Compound Nameethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxy-2-(1-methylimidazol-4-yl)hexanoate
PubChem CID71202514
Molecular FormulaC22H37N3O7
Molecular Weight455.55 g/mol
Exact Mass455.26
IUPAC Nameethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxy-2-(1-methylimidazol-4-yl)hexanoate
SMILESCCOC(=O)C(c1cn(C)cn1)C(O)CCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H37N3O7/c1-9-30-18(27)17(15-13-24(8)14-23-15)16(26)11-10-12-25(19(28)31-21(2,3)4)20(29)32-22(5,6)7/h13-14,16-17,26H,9-12H2,1-8H3
InChIKeyVIFBLMQHCJQKJT-UHFFFAOYSA-N
XLogP3.38
TPSA120.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,3-dihydroxy-3-(1-methylimidazol-4-yl)propanoate
CID 171867145
tert-butyl N-[1-(methylamino)-1-(1-methylimidazol-4-yl)pentan-2-yl]carbamate
CID 165340344
tert-butyl N-dodecyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 89457667
(2S)-3-(1-methylimidazol-4-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 23660010
4-dodecan-5-yl-1-methylimidazole
CID 138655717
ethyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-2-carboxylate
CID 178080165
2-(3,5-dimethylphenyl)-1-(1-methylimidazol-4-yl)ethanol
CID 107978156
3-methyl-1-(1-methylimidazol-4-yl)but-2-en-1-amine
CID 107976194
(2R)-5-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylpentanoic acid
CID 70063587
(4S)-4-[(1-methylimidazol-4-yl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 159086676
5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl tert-butyl carbonate
CID 23729656
ethyl (2R,3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylbutanoate
CID 134969933

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxy-2-(1-methylimidazol-4-yl)hexanoate?
The IUPAC name of ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxy-2-(1-methylimidazol-4-yl)hexanoate (CID 71202514) is ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxy-2-(1-methylimidazol-4-yl)hexanoate.
What is the SMILES notation for ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxy-2-(1-methylimidazol-4-yl)hexanoate?
The canonical SMILES for ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxy-2-(1-methylimidazol-4-yl)hexanoate is CCOC(=O)C(c1cn(C)cn1)C(O)CCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxy-2-(1-methylimidazol-4-yl)hexanoate?
The InChIKey is VIFBLMQHCJQKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O7/c1-9-30-18(27)17(15-13-24(8)14-23-15)16(26)11-10-12-25(19(28)31-21(2,3)4)20(29)32-22(5,6)7/h13-14,16-17,26H,9-12H2,1-8H3.
What are the key properties of ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxy-2-(1-methylimidazol-4-yl)hexanoate?
ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxy-2-(1-methylimidazol-4-yl)hexanoate has a molecular weight of 455.55 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxy-2-(1-methylimidazol-4-yl)hexanoate is sourced from PubChem (CID 71202514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).