methyl 3-hydroxy-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]butanoate

C14H19NO5 — CID 18734716

IUPACmethyl 3-hydroxy-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]butanoate
SMILESCOC(=O)C(NC(=O)c1cc(C)c(O)c(C)c1)C(C)O
InChIInChI=1S/C14H19NO5/c1-7-5-10(6-8(2)12(7)17)13(18)15-11(9(3)16)14(19)20-4/h5-6,9,11,16-17H,1-4H3,(H,15,18)
InChIKeyFDIYMHQDRKHPEC-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.66
Rot. Bonds4

About methyl 3-hydroxy-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]butanoate

methyl 3-hydroxy-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]butanoate (PubChem CID 18734716) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is methyl 3-hydroxy-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]butanoate
PubChem CID18734716
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Namemethyl 3-hydroxy-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]butanoate
SMILESCOC(=O)C(NC(=O)c1cc(C)c(O)c(C)c1)C(C)O
InChIInChI=1S/C14H19NO5/c1-7-5-10(6-8(2)12(7)17)13(18)15-11(9(3)16)14(19)20-4/h5-6,9,11,16-17H,1-4H3,(H,15,18)
InChIKeyFDIYMHQDRKHPEC-UHFFFAOYSA-N
XLogP0.66
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(3,5-dimethoxybenzoyl)amino]-3-hydroxybutanoate
CID 85159268
methyl (2S,3S)-2-[(3,5-dichlorobenzoyl)amino]-3-hydroxybutanoate
CID 124571933
methyl (2R,3S)-2-[(3,5-dinitrobenzoyl)amino]-3-hydroxybutanoate
CID 11759213
methyl (2S,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoate
CID 11230931
methyl (2R)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-methylpentanoate
CID 90694166
methyl 2-[(3,5-dihydroxybenzoyl)amino]-3-methylbutanoate
CID 113347317
methyl 2-[(4-chloro-3-methylbenzoyl)amino]-3-methylbutanoate
CID 113256400
methyl 2-[(3,5-difluorobenzoyl)amino]-3-methylbutanoate
CID 43406016
methyl (2R,3R)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]-3-hydroxybutanoate
CID 130347727
methyl (2S)-3-hydroxy-2-[(4-hydroxy-3-methoxy-5-methylbenzoyl)amino]propanoate
CID 158401056
methyl (2S)-2-[(3-amino-4-methylbenzoyl)amino]-3-methylbutanoate
CID 61142860
methyl (2R,3R)-2-acetamido-3-hydroxybutanoate
CID 92981459

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]butanoate?
The IUPAC name of methyl 3-hydroxy-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]butanoate (CID 18734716) is methyl 3-hydroxy-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]butanoate.
What is the SMILES notation for methyl 3-hydroxy-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]butanoate?
The canonical SMILES for methyl 3-hydroxy-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]butanoate is COC(=O)C(NC(=O)c1cc(C)c(O)c(C)c1)C(C)O.
What is the InChIKey of methyl 3-hydroxy-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]butanoate?
The InChIKey is FDIYMHQDRKHPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-7-5-10(6-8(2)12(7)17)13(18)15-11(9(3)16)14(19)20-4/h5-6,9,11,16-17H,1-4H3,(H,15,18).
What are the key properties of methyl 3-hydroxy-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]butanoate?
methyl 3-hydroxy-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]butanoate has a molecular weight of 281.31 g/mol, XLogP of 0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]butanoate is sourced from PubChem (CID 18734716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).