2-(dihydroxyamino)-4-[2-(3-methylbutanoylamino)ethyl]phenolate

C13H19N2O4- — CID 163138462

IUPAC2-(dihydroxyamino)-4-[2-(3-methylbutanoylamino)ethyl]phenolate
SMILESCC(C)CC(=O)NCCc1ccc([O-])c(N(O)O)c1
InChIInChI=1S/C13H20N2O4/c1-9(2)7-13(17)14-6-5-10-3-4-12(16)11(8-10)15(18)19/h3-4,8-9,16,18-19H,5-7H2,1-2H3,(H,14,17)/p-1
InChIKeyOCQVVTUOXSSOCI-UHFFFAOYSA-M
MW267.31 g/mol
LogP1.05
Rot. Bonds6

About 2-(dihydroxyamino)-4-[2-(3-methylbutanoylamino)ethyl]phenolate

2-(dihydroxyamino)-4-[2-(3-methylbutanoylamino)ethyl]phenolate (PubChem CID 163138462) has the molecular formula C13H19N2O4- and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-(dihydroxyamino)-4-[2-(3-methylbutanoylamino)ethyl]phenolate.

Molecular Properties

Compound Name2-(dihydroxyamino)-4-[2-(3-methylbutanoylamino)ethyl]phenolate
PubChem CID163138462
Molecular FormulaC13H19N2O4-
Molecular Weight267.31 g/mol
Exact Mass267.14
IUPAC Name2-(dihydroxyamino)-4-[2-(3-methylbutanoylamino)ethyl]phenolate
SMILESCC(C)CC(=O)NCCc1ccc([O-])c(N(O)O)c1
InChIInChI=1S/C13H20N2O4/c1-9(2)7-13(17)14-6-5-10-3-4-12(16)11(8-10)15(18)19/h3-4,8-9,16,18-19H,5-7H2,1-2H3,(H,14,17)/p-1
InChIKeyOCQVVTUOXSSOCI-UHFFFAOYSA-M
XLogP1.05
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dichlorophenyl)ethyl]-3-methylbutanamide
CID 110479562
N-[2-(1,3-benzoxazol-6-yl)ethyl]-3-methylbutanamide
CID 110790910
[4-[2-(3-methylbutanoylamino)ethyl]-2-nitrophenyl] 3-methylbutanoate
CID 10545803
3-methyl-N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butanamide
CID 110791042
N-[2-(4-ethoxyphenyl)ethyl]-3-methylbutanamide
CID 110788101
N-[2-[4-(ethylsulfamoyl)phenyl]ethyl]-3-methylbutanamide
CID 112507172
3-amino-N-[2-(3,4-dimethylphenyl)ethyl]butanamide
CID 115154307
3-(methylamino)-N-[2-(3-methylphenyl)ethyl]butanamide
CID 110838222
3-methyl-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]butanamide
CID 110404917
3-methyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]butanamide
CID 51248570
3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]butanamide
CID 115154322
3-[3-[2-(3-methylbutanoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 19711363

Frequently Asked Questions

What is the IUPAC name of 2-(dihydroxyamino)-4-[2-(3-methylbutanoylamino)ethyl]phenolate?
The IUPAC name of 2-(dihydroxyamino)-4-[2-(3-methylbutanoylamino)ethyl]phenolate (CID 163138462) is 2-(dihydroxyamino)-4-[2-(3-methylbutanoylamino)ethyl]phenolate.
What is the SMILES notation for 2-(dihydroxyamino)-4-[2-(3-methylbutanoylamino)ethyl]phenolate?
The canonical SMILES for 2-(dihydroxyamino)-4-[2-(3-methylbutanoylamino)ethyl]phenolate is CC(C)CC(=O)NCCc1ccc([O-])c(N(O)O)c1.
What is the InChIKey of 2-(dihydroxyamino)-4-[2-(3-methylbutanoylamino)ethyl]phenolate?
The InChIKey is OCQVVTUOXSSOCI-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H20N2O4/c1-9(2)7-13(17)14-6-5-10-3-4-12(16)11(8-10)15(18)19/h3-4,8-9,16,18-19H,5-7H2,1-2H3,(H,14,17)/p-1.
What are the key properties of 2-(dihydroxyamino)-4-[2-(3-methylbutanoylamino)ethyl]phenolate?
2-(dihydroxyamino)-4-[2-(3-methylbutanoylamino)ethyl]phenolate has a molecular weight of 267.31 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dihydroxyamino)-4-[2-(3-methylbutanoylamino)ethyl]phenolate is sourced from PubChem (CID 163138462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).