3-hydroxy-4-[(2-methoxy-5-methylbenzoyl)amino]-3-methylbutanoic acid

C14H19NO5 — CID 66001346

IUPAC3-hydroxy-4-[(2-methoxy-5-methylbenzoyl)amino]-3-methylbutanoic acid
SMILESCOc1ccc(C)cc1C(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C14H19NO5/c1-9-4-5-11(20-3)10(6-9)13(18)15-8-14(2,19)7-12(16)17/h4-6,19H,7-8H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyQPVIVBXWBOXJRA-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.96
Rot. Bonds6

About 3-hydroxy-4-[(2-methoxy-5-methylbenzoyl)amino]-3-methylbutanoic acid

3-hydroxy-4-[(2-methoxy-5-methylbenzoyl)amino]-3-methylbutanoic acid (PubChem CID 66001346) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-hydroxy-4-[(2-methoxy-5-methylbenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[(2-methoxy-5-methylbenzoyl)amino]-3-methylbutanoic acid
PubChem CID66001346
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name3-hydroxy-4-[(2-methoxy-5-methylbenzoyl)amino]-3-methylbutanoic acid
SMILESCOc1ccc(C)cc1C(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C14H19NO5/c1-9-4-5-11(20-3)10(6-9)13(18)15-8-14(2,19)7-12(16)17/h4-6,19H,7-8H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyQPVIVBXWBOXJRA-UHFFFAOYSA-N
XLogP0.96
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxy-2-methylpentyl)-2-methoxy-5-methylbenzamide
CID 103712986
N-[2-ethyl-2-(hydroxymethyl)butyl]-2-methoxy-5-methylbenzamide
CID 103843624
2-hydroxy-3-[(2-methoxy-5-methylbenzoyl)amino]propanoic acid
CID 66166052
4-[(3,5-dimethoxybenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66001318
N-(2-hydroxy-4-methoxy-2-methylbutyl)-2,5-dimethylbenzamide
CID 103712693
3-hydroxy-3-methyl-4-[[2-(4-methylphenyl)acetyl]amino]butanoic acid
CID 66000943
N-(4-bromobutyl)-2-methoxy-5-methylbenzamide
CID 106846001
4-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 107959662
N-(2,3-dihydroxy-2-methylpropyl)-2,5-dimethylbenzamide
CID 66168188
3-[(2,5-dimethoxybenzoyl)amino]-2,2-dimethylpropanoic acid
CID 81368930
3-[[(2-methoxy-5-methylbenzoyl)amino]methyl]pentanoic acid
CID 81065883
4-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002794

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(2-methoxy-5-methylbenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of 3-hydroxy-4-[(2-methoxy-5-methylbenzoyl)amino]-3-methylbutanoic acid (CID 66001346) is 3-hydroxy-4-[(2-methoxy-5-methylbenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-hydroxy-4-[(2-methoxy-5-methylbenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 3-hydroxy-4-[(2-methoxy-5-methylbenzoyl)amino]-3-methylbutanoic acid is COc1ccc(C)cc1C(=O)NCC(C)(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-4-[(2-methoxy-5-methylbenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is QPVIVBXWBOXJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-9-4-5-11(20-3)10(6-9)13(18)15-8-14(2,19)7-12(16)17/h4-6,19H,7-8H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 3-hydroxy-4-[(2-methoxy-5-methylbenzoyl)amino]-3-methylbutanoic acid?
3-hydroxy-4-[(2-methoxy-5-methylbenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(2-methoxy-5-methylbenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 66001346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).