4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]butylcarbamic acid

C17H24N2O6 — CID 91603559

IUPAC4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]butylcarbamic acid
SMILESCC(C)(O)C(=O)c1ccc(COC(=O)NCCCCNC(=O)O)cc1
InChIInChI=1S/C17H24N2O6/c1-17(2,24)14(20)13-7-5-12(6-8-13)11-25-16(23)19-10-4-3-9-18-15(21)22/h5-8,18,24H,3-4,9-11H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyCPXJRSUGGTZUEP-UHFFFAOYSA-N
MW352.39 g/mol
LogP1.91
Rot. Bonds9

About 4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]butylcarbamic acid

4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]butylcarbamic acid (PubChem CID 91603559) has the molecular formula C17H24N2O6 and a molecular weight of 352.39 g/mol. Its IUPAC name is 4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]butylcarbamic acid.

Molecular Properties

Compound Name4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]butylcarbamic acid
PubChem CID91603559
Molecular FormulaC17H24N2O6
Molecular Weight352.39 g/mol
Exact Mass352.16
IUPAC Name4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]butylcarbamic acid
SMILESCC(C)(O)C(=O)c1ccc(COC(=O)NCCCCNC(=O)O)cc1
InChIInChI=1S/C17H24N2O6/c1-17(2,24)14(20)13-7-5-12(6-8-13)11-25-16(23)19-10-4-3-9-18-15(21)22/h5-8,18,24H,3-4,9-11H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyCPXJRSUGGTZUEP-UHFFFAOYSA-N
XLogP1.91
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]butylcarbamic acid with MolForge

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Related Compounds

6-[3-[6-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]hexyl]-5-(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamic acid
CID 91162551
[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl acetate
CID 68741075
4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid
CID 141473259
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
2-hydroxy-1-[4-[[4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]-2-methylpropan-1-one
CID 68738644
bis[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl] benzene-1,3-dicarboxylate
CID 68739678
[3-[[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamic acid
CID 91161859
2-hydroxy-1-[4-[12-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]dodecoxymethyl]phenyl]-2-methylpropan-1-one
CID 68739413
2-hydroxy-1-[4-[6-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]hexoxymethyl]phenyl]-2-methylpropan-1-one
CID 91446599
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]butylcarbamic acid?
The IUPAC name of 4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]butylcarbamic acid (CID 91603559) is 4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]butylcarbamic acid.
What is the SMILES notation for 4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]butylcarbamic acid?
The canonical SMILES for 4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]butylcarbamic acid is CC(C)(O)C(=O)c1ccc(COC(=O)NCCCCNC(=O)O)cc1.
What is the InChIKey of 4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]butylcarbamic acid?
The InChIKey is CPXJRSUGGTZUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O6/c1-17(2,24)14(20)13-7-5-12(6-8-13)11-25-16(23)19-10-4-3-9-18-15(21)22/h5-8,18,24H,3-4,9-11H2,1-2H3,(H,19,23)(H,21,22).
What are the key properties of 4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]butylcarbamic acid?
4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]butylcarbamic acid has a molecular weight of 352.39 g/mol, XLogP of 1.91, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]butylcarbamic acid is sourced from PubChem (CID 91603559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).