tert-butyl N-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;methanesulfonic acid

C19H33NO7S — CID 174641780

IUPACtert-butyl N-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;methanesulfonic acid
SMILESCC(C)(C)OC(=O)NC(CO)Cc1ccc(OC(C)(C)C)cc1.CS(=O)(=O)O
InChIInChI=1S/C18H29NO4.CH4O3S/c1-17(2,3)22-15-9-7-13(8-10-15)11-14(12-20)19-16(21)23-18(4,5)6;1-5(2,3)4/h7-10,14,20H,11-12H2,1-6H3,(H,19,21);1H3,(H,2,3,4)
InChIKeyQDMWKXOMPDRGRS-UHFFFAOYSA-N
MW419.54 g/mol
LogP2.80
Rot. Bonds5

About tert-butyl N-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;methanesulfonic acid

tert-butyl N-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;methanesulfonic acid (PubChem CID 174641780) has the molecular formula C19H33NO7S and a molecular weight of 419.54 g/mol. Its IUPAC name is tert-butyl N-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;methanesulfonic acid.

Molecular Properties

Compound Nametert-butyl N-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;methanesulfonic acid
PubChem CID174641780
Molecular FormulaC19H33NO7S
Molecular Weight419.54 g/mol
Exact Mass419.20
IUPAC Nametert-butyl N-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;methanesulfonic acid
SMILESCC(C)(C)OC(=O)NC(CO)Cc1ccc(OC(C)(C)C)cc1.CS(=O)(=O)O
InChIInChI=1S/C18H29NO4.CH4O3S/c1-17(2,3)22-15-9-7-13(8-10-15)11-14(12-20)19-16(21)23-18(4,5)6;1-5(2,3)4/h7-10,14,20H,11-12H2,1-6H3,(H,19,21);1H3,(H,2,3,4)
InChIKeyQDMWKXOMPDRGRS-UHFFFAOYSA-N
XLogP2.80
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-hydroxy-3-(4-iodophenyl)propan-2-yl]carbamate
CID 45358210
tert-butyl N-[(2S)-1-ethoxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate
CID 155355525
tert-butyl N-[1-[4-(tert-butylsulfamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate
CID 10861991
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
tert-butyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 71511817
tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;methanesulfonic acid
CID 86663657
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 7017901
ethyl 4-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 67151474
tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15929386
tert-butyl N-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 70032049
(3S)-4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14410547
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoate
CID 53449531

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;methanesulfonic acid?
The IUPAC name of tert-butyl N-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;methanesulfonic acid (CID 174641780) is tert-butyl N-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;methanesulfonic acid.
What is the SMILES notation for tert-butyl N-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;methanesulfonic acid?
The canonical SMILES for tert-butyl N-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;methanesulfonic acid is CC(C)(C)OC(=O)NC(CO)Cc1ccc(OC(C)(C)C)cc1.CS(=O)(=O)O.
What is the InChIKey of tert-butyl N-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;methanesulfonic acid?
The InChIKey is QDMWKXOMPDRGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4.CH4O3S/c1-17(2,3)22-15-9-7-13(8-10-15)11-14(12-20)19-16(21)23-18(4,5)6;1-5(2,3)4/h7-10,14,20H,11-12H2,1-6H3,(H,19,21);1H3,(H,2,3,4).
What are the key properties of tert-butyl N-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;methanesulfonic acid?
tert-butyl N-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;methanesulfonic acid has a molecular weight of 419.54 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;methanesulfonic acid is sourced from PubChem (CID 174641780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).