8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-oxooctanoic acid

C19H27NO5 — CID 58119937

IUPAC8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-oxooctanoic acid
SMILESCC(C)(C)OC(=O)Nc1ccccc1CC(=O)CCCCCC(=O)O
InChIInChI=1S/C19H27NO5/c1-19(2,3)25-18(24)20-16-11-8-7-9-14(16)13-15(21)10-5-4-6-12-17(22)23/h7-9,11H,4-6,10,12-13H2,1-3H3,(H,20,24)(H,22,23)
InChIKeyIJAOZEOGMXXWIC-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.18
Rot. Bonds9

About 8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-oxooctanoic acid

8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-oxooctanoic acid (PubChem CID 58119937) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is 8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-oxooctanoic acid.

Molecular Properties

Compound Name8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-oxooctanoic acid
PubChem CID58119937
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-oxooctanoic acid
SMILESCC(C)(C)OC(=O)Nc1ccccc1CC(=O)CCCCCC(=O)O
InChIInChI=1S/C19H27NO5/c1-19(2,3)25-18(24)20-16-11-8-7-9-14(16)13-15(21)10-5-4-6-12-17(22)23/h7-9,11H,4-6,10,12-13H2,1-3H3,(H,20,24)(H,22,23)
InChIKeyIJAOZEOGMXXWIC-UHFFFAOYSA-N
XLogP4.18
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-iodo-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pentanoic acid
CID 89422577
tert-butyl N-[2-(3-hydroxypropyl)phenyl]carbamate
CID 23021010
2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 2757209
tert-butyl N-[2-[(2,2-dimethylpropylamino)methyl]phenyl]carbamate
CID 71729413
tert-butyl N-[2-[(propan-2-ylamino)methyl]phenyl]carbamate
CID 59237466
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
tert-butyl N-[[2-(2-oxohexyl)phenyl]methyl]carbamate
CID 165353198
2-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoylamino]phenyl]-2-oxoacetic acid
CID 46224124
tert-butyl N-[2-(2-hydrazinyl-2-oxoethyl)phenyl]carbamate;1-chloropentane
CID 175581046
tert-butyl N-(2-formylphenyl)carbamate;tert-butyl N-[2-(hydroxymethyl)phenyl]carbamate
CID 160681330
tert-butyl N-[2-[(Z)-2-[2-(hydroxymethyl)phenyl]ethenyl]phenyl]carbamate
CID 134839697
tert-butyl N-[2-[2-oxo-2-(4-pyridin-4-ylphenyl)ethyl]phenyl]carbamate
CID 159441655

Frequently Asked Questions

What is the IUPAC name of 8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-oxooctanoic acid?
The IUPAC name of 8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-oxooctanoic acid (CID 58119937) is 8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-oxooctanoic acid.
What is the SMILES notation for 8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-oxooctanoic acid?
The canonical SMILES for 8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-oxooctanoic acid is CC(C)(C)OC(=O)Nc1ccccc1CC(=O)CCCCCC(=O)O.
What is the InChIKey of 8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-oxooctanoic acid?
The InChIKey is IJAOZEOGMXXWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5/c1-19(2,3)25-18(24)20-16-11-8-7-9-14(16)13-15(21)10-5-4-6-12-17(22)23/h7-9,11H,4-6,10,12-13H2,1-3H3,(H,20,24)(H,22,23).
What are the key properties of 8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-oxooctanoic acid?
8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-oxooctanoic acid has a molecular weight of 349.43 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-oxooctanoic acid is sourced from PubChem (CID 58119937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).