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

C13H17NO5 — CID 113347317

IUPACmethyl 2-[(3,5-dihydroxybenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1cc(O)cc(O)c1)C(C)C
InChIInChI=1S/C13H17NO5/c1-7(2)11(13(18)19-3)14-12(17)8-4-9(15)6-10(16)5-8/h4-7,11,15-16H,1-3H3,(H,14,17)
InChIKeyYRPOEMWDDKCUIJ-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.03
Rot. Bonds4

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

methyl 2-[(3,5-dihydroxybenzoyl)amino]-3-methylbutanoate (PubChem CID 113347317) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is methyl 2-[(3,5-dihydroxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(3,5-dihydroxybenzoyl)amino]-3-methylbutanoate
PubChem CID113347317
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Namemethyl 2-[(3,5-dihydroxybenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1cc(O)cc(O)c1)C(C)C
InChIInChI=1S/C13H17NO5/c1-7(2)11(13(18)19-3)14-12(17)8-4-9(15)6-10(16)5-8/h4-7,11,15-16H,1-3H3,(H,14,17)
InChIKeyYRPOEMWDDKCUIJ-UHFFFAOYSA-N
XLogP1.03
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(3,5-difluorobenzoyl)amino]-3-methylbutanoate
CID 43406016
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoate
CID 2305828
methyl (2R)-3-methyl-2-(naphthalene-2-carbonylamino)butanoate
CID 40873480
methyl 3-methyl-2-(naphthalene-2-carbonylamino)butanoate
CID 17421586
3,5-dihydroxy-N-(3-methylbutan-2-yl)benzamide
CID 103891766
methyl 2-[(3-bromo-5-chlorobenzoyl)amino]-3-methylbutanoate
CID 103827001
methyl 2-[[4-(methoxymethyl)benzoyl]amino]-3-methylbutanoate
CID 43405155
methyl (2S)-2-[(3-aminobenzoyl)amino]-3-methylbutanoate
CID 61142781
2-[(3,5-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 107702327
methyl 2-[(3-amino-4-methoxybenzoyl)amino]-3-methylbutanoate
CID 43452003
methyl (2S)-2-[(3-amino-4-methylbenzoyl)amino]-3-methylbutanoate
CID 61142860
methyl 3-hydroxy-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]butanoate
CID 18734716

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,5-dihydroxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(3,5-dihydroxybenzoyl)amino]-3-methylbutanoate (CID 113347317) is methyl 2-[(3,5-dihydroxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(3,5-dihydroxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(3,5-dihydroxybenzoyl)amino]-3-methylbutanoate is COC(=O)C(NC(=O)c1cc(O)cc(O)c1)C(C)C.
What is the InChIKey of methyl 2-[(3,5-dihydroxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is YRPOEMWDDKCUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-7(2)11(13(18)19-3)14-12(17)8-4-9(15)6-10(16)5-8/h4-7,11,15-16H,1-3H3,(H,14,17).
What are the key properties of methyl 2-[(3,5-dihydroxybenzoyl)amino]-3-methylbutanoate?
methyl 2-[(3,5-dihydroxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 267.28 g/mol, XLogP of 1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,5-dihydroxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 113347317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).