8-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]anilino]-8-oxooctanoic acid

C22H32N2O5 — CID 67457237

IUPAC8-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]anilino]-8-oxooctanoic acid
SMILESCC(C)(C)OC(=O)NC1CC1c1ccc(NC(=O)CCCCCCC(=O)O)cc1
InChIInChI=1S/C22H32N2O5/c1-22(2,3)29-21(28)24-18-14-17(18)15-10-12-16(13-11-15)23-19(25)8-6-4-5-7-9-20(26)27/h10-13,17-18H,4-9,14H2,1-3H3,(H,23,25)(H,24,28)(H,26,27)
InChIKeyJPFIXEXTBPCJJL-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.43
Rot. Bonds10

About 8-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]anilino]-8-oxooctanoic acid

8-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]anilino]-8-oxooctanoic acid (PubChem CID 67457237) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is 8-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]anilino]-8-oxooctanoic acid.

Molecular Properties

Compound Name8-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]anilino]-8-oxooctanoic acid
PubChem CID67457237
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Name8-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]anilino]-8-oxooctanoic acid
SMILESCC(C)(C)OC(=O)NC1CC1c1ccc(NC(=O)CCCCCCC(=O)O)cc1
InChIInChI=1S/C22H32N2O5/c1-22(2,3)29-21(28)24-18-14-17(18)15-10-12-16(13-11-15)23-19(25)8-6-4-5-7-9-20(26)27/h10-13,17-18H,4-9,14H2,1-3H3,(H,23,25)(H,24,28)(H,26,27)
InChIKeyJPFIXEXTBPCJJL-UHFFFAOYSA-N
XLogP4.43
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[2-[4-[4-[4-(propanoylamino)phenyl]butanoylamino]phenyl]cyclopropyl]amino]carbamate
CID 155469202
tert-butyl N-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486461
methyl 4-[4-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]cyclopropyl]anilino]-4-oxobutyl]benzoate
CID 118362847
tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid
CID 70980362
tert-butyl N-[2-(4-phenylphenyl)cyclopropyl]carbamate
CID 76800958
tert-butyl N-[(1R,2S)-2-(4-aminophenyl)cyclopropyl]carbamate
CID 86673140
tert-butyl N-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamate
CID 141045838
tert-butyl N-[(1R,2S)-2-(4-cyclopropylphenyl)cyclopropyl]carbamate
CID 86708265
tert-butyl N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[(1S,2R)-2-(4-bromophenyl)cyclopropyl]carbamate
CID 172878388
tert-butyl 2-[4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]phenyl]acetate
CID 134350510
tert-butyl N-[(1S,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate
CID 101043563
tert-butyl N-[(1R,2S)-2-(4-nitrophenyl)cyclopropyl]carbamate
CID 86673141

Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]anilino]-8-oxooctanoic acid?
The IUPAC name of 8-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]anilino]-8-oxooctanoic acid (CID 67457237) is 8-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]anilino]-8-oxooctanoic acid.
What is the SMILES notation for 8-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]anilino]-8-oxooctanoic acid?
The canonical SMILES for 8-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]anilino]-8-oxooctanoic acid is CC(C)(C)OC(=O)NC1CC1c1ccc(NC(=O)CCCCCCC(=O)O)cc1.
What is the InChIKey of 8-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]anilino]-8-oxooctanoic acid?
The InChIKey is JPFIXEXTBPCJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-22(2,3)29-21(28)24-18-14-17(18)15-10-12-16(13-11-15)23-19(25)8-6-4-5-7-9-20(26)27/h10-13,17-18H,4-9,14H2,1-3H3,(H,23,25)(H,24,28)(H,26,27).
What are the key properties of 8-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]anilino]-8-oxooctanoic acid?
8-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]anilino]-8-oxooctanoic acid has a molecular weight of 404.51 g/mol, XLogP of 4.43, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]anilino]-8-oxooctanoic acid is sourced from PubChem (CID 67457237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).