2-[[(2S)-2-aminobutanoyl]amino]-4,5-dimethoxybenzamide

C13H19N3O4 — CID 119307644

IUPAC2-[[(2S)-2-aminobutanoyl]amino]-4,5-dimethoxybenzamide
SMILESCC[C@H](N)C(=O)Nc1cc(OC)c(OC)cc1C(N)=O
InChIInChI=1S/C13H19N3O4/c1-4-8(14)13(18)16-9-6-11(20-3)10(19-2)5-7(9)12(15)17/h5-6,8H,4,14H2,1-3H3,(H2,15,17)(H,16,18)/t8-/m0/s1
InChIKeyYFNKLQURMLOALG-QMMMGPOBSA-N
MW281.31 g/mol
LogP0.48
Rot. Bonds6

About 2-[[(2S)-2-aminobutanoyl]amino]-4,5-dimethoxybenzamide

2-[[(2S)-2-aminobutanoyl]amino]-4,5-dimethoxybenzamide (PubChem CID 119307644) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[[(2S)-2-aminobutanoyl]amino]-4,5-dimethoxybenzamide.

Molecular Properties

Compound Name2-[[(2S)-2-aminobutanoyl]amino]-4,5-dimethoxybenzamide
PubChem CID119307644
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name2-[[(2S)-2-aminobutanoyl]amino]-4,5-dimethoxybenzamide
SMILESCC[C@H](N)C(=O)Nc1cc(OC)c(OC)cc1C(N)=O
InChIInChI=1S/C13H19N3O4/c1-4-8(14)13(18)16-9-6-11(20-3)10(19-2)5-7(9)12(15)17/h5-6,8H,4,14H2,1-3H3,(H2,15,17)(H,16,18)/t8-/m0/s1
InChIKeyYFNKLQURMLOALG-QMMMGPOBSA-N
XLogP0.48
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-(4,5-dimethoxy-2-methylphenyl)butanamide
CID 79024477
2-[[(2R)-2-aminopentanoyl]amino]-4,5-dimethoxybenzoic acid
CID 103870871
N-(2-amino-4,5-dimethoxyphenyl)-2-methylbutanamide
CID 43549148
N-(2-amino-4,5-dimethoxyphenyl)-2-ethylbutanamide
CID 28866736
methyl 4,5-dimethoxy-2-(2-methylbutanoylamino)benzoate
CID 46511325
4,5-dimethoxy-2-[[(2S)-2-methylbutanoyl]amino]benzoate
CID 2221824
2-amino-N-(2-bromo-4,5-dimethoxyphenyl)pentanamide;hydrochloride
CID 119301241
methyl 2-(2-aminobutanoylamino)-4-chlorobenzoate
CID 43701983
(2S)-2-amino-N-(4-methoxy-3-pyridinyl)butanamide;dihydrochloride
CID 119868833
4,5-dimethoxy-2-[3-(2-methylpropoxy)propanoylamino]benzamide
CID 51098543
3-amino-4-(4,5-dimethoxy-2-methylanilino)-4-oxobutanoic acid
CID 64895496
2-(2,3-dihydroxypropylamino)-4,5-dimethoxybenzamide
CID 168595303

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-aminobutanoyl]amino]-4,5-dimethoxybenzamide?
The IUPAC name of 2-[[(2S)-2-aminobutanoyl]amino]-4,5-dimethoxybenzamide (CID 119307644) is 2-[[(2S)-2-aminobutanoyl]amino]-4,5-dimethoxybenzamide.
What is the SMILES notation for 2-[[(2S)-2-aminobutanoyl]amino]-4,5-dimethoxybenzamide?
The canonical SMILES for 2-[[(2S)-2-aminobutanoyl]amino]-4,5-dimethoxybenzamide is CC[C@H](N)C(=O)Nc1cc(OC)c(OC)cc1C(N)=O.
What is the InChIKey of 2-[[(2S)-2-aminobutanoyl]amino]-4,5-dimethoxybenzamide?
The InChIKey is YFNKLQURMLOALG-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-4-8(14)13(18)16-9-6-11(20-3)10(19-2)5-7(9)12(15)17/h5-6,8H,4,14H2,1-3H3,(H2,15,17)(H,16,18)/t8-/m0/s1.
What are the key properties of 2-[[(2S)-2-aminobutanoyl]amino]-4,5-dimethoxybenzamide?
2-[[(2S)-2-aminobutanoyl]amino]-4,5-dimethoxybenzamide has a molecular weight of 281.31 g/mol, XLogP of 0.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-aminobutanoyl]amino]-4,5-dimethoxybenzamide is sourced from PubChem (CID 119307644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).