4,5-dimethoxy-2-[[(2S)-2-methylbutanoyl]amino]benzoate

C14H18NO5- — CID 2221824

IUPAC4,5-dimethoxy-2-[[(2S)-2-methylbutanoyl]amino]benzoate
SMILESCC[C@H](C)C(=O)Nc1cc(OC)c(OC)cc1C(=O)[O-]
InChIInChI=1S/C14H19NO5/c1-5-8(2)13(16)15-10-7-12(20-4)11(19-3)6-9(10)14(17)18/h6-8H,5H2,1-4H3,(H,15,16)(H,17,18)/p-1/t8-/m0/s1
InChIKeyKUWWNEHRGFOXRY-QMMMGPOBSA-M
MW280.30 g/mol
LogP1.05
Rot. Bonds6

About 4,5-dimethoxy-2-[[(2S)-2-methylbutanoyl]amino]benzoate

4,5-dimethoxy-2-[[(2S)-2-methylbutanoyl]amino]benzoate (PubChem CID 2221824) has the molecular formula C14H18NO5- and a molecular weight of 280.30 g/mol. Its IUPAC name is 4,5-dimethoxy-2-[[(2S)-2-methylbutanoyl]amino]benzoate.

Molecular Properties

Compound Name4,5-dimethoxy-2-[[(2S)-2-methylbutanoyl]amino]benzoate
PubChem CID2221824
Molecular FormulaC14H18NO5-
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name4,5-dimethoxy-2-[[(2S)-2-methylbutanoyl]amino]benzoate
SMILESCC[C@H](C)C(=O)Nc1cc(OC)c(OC)cc1C(=O)[O-]
InChIInChI=1S/C14H19NO5/c1-5-8(2)13(16)15-10-7-12(20-4)11(19-3)6-9(10)14(17)18/h6-8H,5H2,1-4H3,(H,15,16)(H,17,18)/p-1/t8-/m0/s1
InChIKeyKUWWNEHRGFOXRY-QMMMGPOBSA-M
XLogP1.05
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4,5-dimethoxy-2-(2-methylbutanoylamino)benzoate
CID 46511325
N-(2-amino-4,5-dimethoxyphenyl)-2-methylbutanamide
CID 43549148
2-(butanoylamino)-4,5-dimethoxybenzoate
CID 7165151
2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate
CID 6926632
2-[[(2S)-2-aminobutanoyl]amino]-4,5-dimethoxybenzamide
CID 119307644
4,5-dimethoxy-N,N-dimethyl-2-[[2-methyl-3-(methylamino)propanoyl]amino]benzamide
CID 119719067
N-(2-acetyl-4,5-dimethoxyphenyl)-2-methylpropanamide
CID 70092647
2-[[(2R)-2-methylbutanoyl]amino]benzoate
CID 6978566
N-(2-amino-4,5-dimethoxyphenyl)-2-ethylbutanamide
CID 28866736
3,4-dimethoxy-5-(2-methylbutanoylamino)benzoic acid
CID 119214125
(2S)-N-(2-amino-4-methoxyphenyl)-2-methylbutanamide
CID 40788880
N-(3-amino-4-methoxyphenyl)-2-methylbutanamide
CID 43599878

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-[[(2S)-2-methylbutanoyl]amino]benzoate?
The IUPAC name of 4,5-dimethoxy-2-[[(2S)-2-methylbutanoyl]amino]benzoate (CID 2221824) is 4,5-dimethoxy-2-[[(2S)-2-methylbutanoyl]amino]benzoate.
What is the SMILES notation for 4,5-dimethoxy-2-[[(2S)-2-methylbutanoyl]amino]benzoate?
The canonical SMILES for 4,5-dimethoxy-2-[[(2S)-2-methylbutanoyl]amino]benzoate is CC[C@H](C)C(=O)Nc1cc(OC)c(OC)cc1C(=O)[O-].
What is the InChIKey of 4,5-dimethoxy-2-[[(2S)-2-methylbutanoyl]amino]benzoate?
The InChIKey is KUWWNEHRGFOXRY-QMMMGPOBSA-M. The full InChI is InChI=1S/C14H19NO5/c1-5-8(2)13(16)15-10-7-12(20-4)11(19-3)6-9(10)14(17)18/h6-8H,5H2,1-4H3,(H,15,16)(H,17,18)/p-1/t8-/m0/s1.
What are the key properties of 4,5-dimethoxy-2-[[(2S)-2-methylbutanoyl]amino]benzoate?
4,5-dimethoxy-2-[[(2S)-2-methylbutanoyl]amino]benzoate has a molecular weight of 280.30 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-[[(2S)-2-methylbutanoyl]amino]benzoate is sourced from PubChem (CID 2221824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).