methyl 4-[(2,5-dihydroxybenzoyl)amino]butanoate

C12H15NO5 — CID 67654054

IUPACmethyl 4-[(2,5-dihydroxybenzoyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1cc(O)ccc1O
InChIInChI=1S/C12H15NO5/c1-18-11(16)3-2-6-13-12(17)9-7-8(14)4-5-10(9)15/h4-5,7,14-15H,2-3,6H2,1H3,(H,13,17)
InChIKeyOGJJPPACBODSSX-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.78
Rot. Bonds5

About methyl 4-[(2,5-dihydroxybenzoyl)amino]butanoate

methyl 4-[(2,5-dihydroxybenzoyl)amino]butanoate (PubChem CID 67654054) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is methyl 4-[(2,5-dihydroxybenzoyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2,5-dihydroxybenzoyl)amino]butanoate
PubChem CID67654054
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Namemethyl 4-[(2,5-dihydroxybenzoyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1cc(O)ccc1O
InChIInChI=1S/C12H15NO5/c1-18-11(16)3-2-6-13-12(17)9-7-8(14)4-5-10(9)15/h4-5,7,14-15H,2-3,6H2,1H3,(H,13,17)
InChIKeyOGJJPPACBODSSX-UHFFFAOYSA-N
XLogP0.78
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-[(2,5-dihydroxybenzoyl)amino]propylamino]butyl]-2,5-dihydroxybenzamide
CID 57339218
methyl 3-[(2-chloro-5-hydroxybenzoyl)amino]propanoate
CID 106501475
N-(4-chlorobutyl)-2,5-dihydroxybenzamide
CID 107726261
2,5-dihydroxy-N-[2-(methylamino)ethyl]benzamide
CID 107725066
2,5-dihydroxy-N-[(E)-pent-3-enyl]benzamide
CID 107723701
N-(2-fluoroethyl)-2,5-dihydroxybenzamide
CID 130504504
2,5-dihydroxy-N-(3-phenoxypropyl)benzamide
CID 107722899
N-[2-(ethylamino)ethyl]-2,5-dihydroxybenzamide
CID 107725067
N-(cyanomethyl)-2,5-dihydroxybenzamide
CID 103892329
methyl 4-[(2-fluorobenzoyl)amino]butanoate
CID 60645325
2-[(4-methoxy-4-oxobutyl)carbamoyl]benzoic acid
CID 60662850
N-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propyl]-2,5-dihydroxybenzamide
CID 101205069

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,5-dihydroxybenzoyl)amino]butanoate?
The IUPAC name of methyl 4-[(2,5-dihydroxybenzoyl)amino]butanoate (CID 67654054) is methyl 4-[(2,5-dihydroxybenzoyl)amino]butanoate.
What is the SMILES notation for methyl 4-[(2,5-dihydroxybenzoyl)amino]butanoate?
The canonical SMILES for methyl 4-[(2,5-dihydroxybenzoyl)amino]butanoate is COC(=O)CCCNC(=O)c1cc(O)ccc1O.
What is the InChIKey of methyl 4-[(2,5-dihydroxybenzoyl)amino]butanoate?
The InChIKey is OGJJPPACBODSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-18-11(16)3-2-6-13-12(17)9-7-8(14)4-5-10(9)15/h4-5,7,14-15H,2-3,6H2,1H3,(H,13,17).
What are the key properties of methyl 4-[(2,5-dihydroxybenzoyl)amino]butanoate?
methyl 4-[(2,5-dihydroxybenzoyl)amino]butanoate has a molecular weight of 253.25 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,5-dihydroxybenzoyl)amino]butanoate is sourced from PubChem (CID 67654054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).