(2S)-2-amino-N-(4,5-dimethoxy-2-methylphenyl)butanamide

C13H20N2O3 — CID 79024477

IUPAC(2S)-2-amino-N-(4,5-dimethoxy-2-methylphenyl)butanamide
SMILESCC[C@H](N)C(=O)Nc1cc(OC)c(OC)cc1C
InChIInChI=1S/C13H20N2O3/c1-5-9(14)13(16)15-10-7-12(18-4)11(17-3)6-8(10)2/h6-7,9H,5,14H2,1-4H3,(H,15,16)/t9-/m0/s1
InChIKeyXTHLSKSAKIIKQW-VIFPVBQESA-N
MW252.31 g/mol
LogP1.69
Rot. Bonds5

About (2S)-2-amino-N-(4,5-dimethoxy-2-methylphenyl)butanamide

(2S)-2-amino-N-(4,5-dimethoxy-2-methylphenyl)butanamide (PubChem CID 79024477) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is (2S)-2-amino-N-(4,5-dimethoxy-2-methylphenyl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(4,5-dimethoxy-2-methylphenyl)butanamide
PubChem CID79024477
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name(2S)-2-amino-N-(4,5-dimethoxy-2-methylphenyl)butanamide
SMILESCC[C@H](N)C(=O)Nc1cc(OC)c(OC)cc1C
InChIInChI=1S/C13H20N2O3/c1-5-9(14)13(16)15-10-7-12(18-4)11(17-3)6-8(10)2/h6-7,9H,5,14H2,1-4H3,(H,15,16)/t9-/m0/s1
InChIKeyXTHLSKSAKIIKQW-VIFPVBQESA-N
XLogP1.69
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-(4,5-dimethoxy-2-methylanilino)-4-oxobutanoic acid
CID 64895496
(2R)-2-amino-N-(4,5-dimethoxy-2-methylphenyl)propanamide
CID 54996224
2-[[(2S)-2-aminobutanoyl]amino]-4,5-dimethoxybenzamide
CID 119307644
(4,5-dimethoxy-2-methylphenyl)urea
CID 82492626
N-(2-amino-4,5-dimethoxyphenyl)-2-methylbutanamide
CID 43549148
N-(2-amino-4,5-dimethoxyphenyl)-2-ethylbutanamide
CID 28866736
2-amino-3-(4-methoxy-2,5-dimethylanilino)-3-oxopropanoic acid
CID 115179087
(2S)-2-amino-N-(5-fluoro-2-methylphenyl)butanamide
CID 79025044
2-amino-N-(4-fluoro-2-methylphenyl)butanamide
CID 43649448
4-[[(2R)-2-aminobutanoyl]amino]-3-methylbenzoic acid
CID 79024587
ethyl 4-(4,5-dimethoxy-2-methylanilino)-4-oxobutanoate
CID 28538834
4-(2-aminobutanoylamino)-3-methylbenzamide
CID 43706667

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(4,5-dimethoxy-2-methylphenyl)butanamide?
The IUPAC name of (2S)-2-amino-N-(4,5-dimethoxy-2-methylphenyl)butanamide (CID 79024477) is (2S)-2-amino-N-(4,5-dimethoxy-2-methylphenyl)butanamide.
What is the SMILES notation for (2S)-2-amino-N-(4,5-dimethoxy-2-methylphenyl)butanamide?
The canonical SMILES for (2S)-2-amino-N-(4,5-dimethoxy-2-methylphenyl)butanamide is CC[C@H](N)C(=O)Nc1cc(OC)c(OC)cc1C.
What is the InChIKey of (2S)-2-amino-N-(4,5-dimethoxy-2-methylphenyl)butanamide?
The InChIKey is XTHLSKSAKIIKQW-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20N2O3/c1-5-9(14)13(16)15-10-7-12(18-4)11(17-3)6-8(10)2/h6-7,9H,5,14H2,1-4H3,(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-N-(4,5-dimethoxy-2-methylphenyl)butanamide?
(2S)-2-amino-N-(4,5-dimethoxy-2-methylphenyl)butanamide has a molecular weight of 252.31 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(4,5-dimethoxy-2-methylphenyl)butanamide is sourced from PubChem (CID 79024477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).