methyl 3-[(2,5-dihydroxybenzoyl)amino]butanoate

C12H15NO5 — CID 113347091

IUPACmethyl 3-[(2,5-dihydroxybenzoyl)amino]butanoate
SMILESCOC(=O)CC(C)NC(=O)c1cc(O)ccc1O
InChIInChI=1S/C12H15NO5/c1-7(5-11(16)18-2)13-12(17)9-6-8(14)3-4-10(9)15/h3-4,6-7,14-15H,5H2,1-2H3,(H,13,17)
InChIKeyZRYHKBAEPHZKPY-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.78
Rot. Bonds4

About methyl 3-[(2,5-dihydroxybenzoyl)amino]butanoate

methyl 3-[(2,5-dihydroxybenzoyl)amino]butanoate (PubChem CID 113347091) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is methyl 3-[(2,5-dihydroxybenzoyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 3-[(2,5-dihydroxybenzoyl)amino]butanoate
PubChem CID113347091
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Namemethyl 3-[(2,5-dihydroxybenzoyl)amino]butanoate
SMILESCOC(=O)CC(C)NC(=O)c1cc(O)ccc1O
InChIInChI=1S/C12H15NO5/c1-7(5-11(16)18-2)13-12(17)9-6-8(14)3-4-10(9)15/h3-4,6-7,14-15H,5H2,1-2H3,(H,13,17)
InChIKeyZRYHKBAEPHZKPY-UHFFFAOYSA-N
XLogP0.78
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-4-oxobutan-2-yl)-2,5-dihydroxybenzamide
CID 107723793
N-(4-amino-4-oxobutan-2-yl)-2-hydroxy-5-methoxybenzamide
CID 113245854
2,5-dihydroxy-N-(3-oxobutan-2-yl)benzamide
CID 107722174
N-(1-aminopropan-2-yl)-2-hydroxy-5-methoxybenzamide
CID 63733200
methyl 4-[(2,5-dihydroxybenzoyl)amino]butanoate
CID 67654054
3-[(2-hydroxy-5-iodobenzoyl)amino]butanoic acid
CID 107731245
methyl (3R)-3-[(2-fluorobenzoyl)amino]butanoate
CID 95575620
2,5-dihydroxy-N-(2-methoxypropyl)benzamide
CID 107723939
(2S)-2-[(2,4-dihydroxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63303631
2-hydroxy-5-iodo-N-(4-methoxybutan-2-yl)benzamide
CID 113229831
2-[(2,5-dihydroxybenzoyl)amino]-4-methylpentanoic acid
CID 23191955
2-amino-N-(4-amino-4-oxobutan-2-yl)-5-hydroxybenzamide
CID 102739283

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,5-dihydroxybenzoyl)amino]butanoate?
The IUPAC name of methyl 3-[(2,5-dihydroxybenzoyl)amino]butanoate (CID 113347091) is methyl 3-[(2,5-dihydroxybenzoyl)amino]butanoate.
What is the SMILES notation for methyl 3-[(2,5-dihydroxybenzoyl)amino]butanoate?
The canonical SMILES for methyl 3-[(2,5-dihydroxybenzoyl)amino]butanoate is COC(=O)CC(C)NC(=O)c1cc(O)ccc1O.
What is the InChIKey of methyl 3-[(2,5-dihydroxybenzoyl)amino]butanoate?
The InChIKey is ZRYHKBAEPHZKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-7(5-11(16)18-2)13-12(17)9-6-8(14)3-4-10(9)15/h3-4,6-7,14-15H,5H2,1-2H3,(H,13,17).
What are the key properties of methyl 3-[(2,5-dihydroxybenzoyl)amino]butanoate?
methyl 3-[(2,5-dihydroxybenzoyl)amino]butanoate has a molecular weight of 253.25 g/mol, XLogP of 0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,5-dihydroxybenzoyl)amino]butanoate is sourced from PubChem (CID 113347091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).