3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-methylbutanoic acid

C16H23NO5 — CID 117494159

IUPAC3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-methylbutanoic acid
SMILESCC(C)(C)OC(=O)Nc1c(O)cccc1C(C)(C)CC(=O)O
InChIInChI=1S/C16H23NO5/c1-15(2,3)22-14(21)17-13-10(7-6-8-11(13)18)16(4,5)9-12(19)20/h6-8,18H,9H2,1-5H3,(H,17,21)(H,19,20)
InChIKeyIGNGURDAFPQLCA-UHFFFAOYSA-N
MW309.36 g/mol
LogP3.49
Rot. Bonds4

About 3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-methylbutanoic acid

3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-methylbutanoic acid (PubChem CID 117494159) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-methylbutanoic acid
PubChem CID117494159
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-methylbutanoic acid
SMILESCC(C)(C)OC(=O)Nc1c(O)cccc1C(C)(C)CC(=O)O
InChIInChI=1S/C16H23NO5/c1-15(2,3)22-14(21)17-13-10(7-6-8-11(13)18)16(4,5)9-12(19)20/h6-8,18H,9H2,1-5H3,(H,17,21)(H,19,20)
InChIKeyIGNGURDAFPQLCA-UHFFFAOYSA-N
XLogP3.49
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]phenyl]carbamate
CID 134225119
methyl 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 69368154
2-[3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 165494210
tert-butyl N-[2-hydroxy-6-[(1-hydroxycyclopropyl)methyl]phenyl]carbamate
CID 117447986
ethyl 2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetate
CID 117494091
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)benzoic acid
CID 15033884
2-[4-hydroxy-3-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 54281589
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
tert-butyl N-(2-ethyl-6-fluorophenyl)carbamate
CID 153485690
tert-butyl N-[2-hydroxy-6-(1-isocyanatocyclobutyl)phenyl]carbamate
CID 117489643
3-(2-fluoro-3-methylphenyl)-3-methylbutanoic acid
CID 117300324
2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 2757209

Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-methylbutanoic acid?
The IUPAC name of 3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-methylbutanoic acid (CID 117494159) is 3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-methylbutanoic acid?
The canonical SMILES for 3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-methylbutanoic acid is CC(C)(C)OC(=O)Nc1c(O)cccc1C(C)(C)CC(=O)O.
What is the InChIKey of 3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-methylbutanoic acid?
The InChIKey is IGNGURDAFPQLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-15(2,3)22-14(21)17-13-10(7-6-8-11(13)18)16(4,5)9-12(19)20/h6-8,18H,9H2,1-5H3,(H,17,21)(H,19,20).
What are the key properties of 3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-methylbutanoic acid?
3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-methylbutanoic acid has a molecular weight of 309.36 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 117494159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).