2-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]-methylamino]propanoic acid

C18H26N2O6 — CID 119359079

IUPAC2-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]-methylamino]propanoic acid
SMILESCOc1cc(OC)cc(C(=O)NC(C(=O)N(C)C(C)C(=O)O)C(C)C)c1
InChIInChI=1S/C18H26N2O6/c1-10(2)15(17(22)20(4)11(3)18(23)24)19-16(21)12-7-13(25-5)9-14(8-12)26-6/h7-11,15H,1-6H3,(H,19,21)(H,23,24)
InChIKeyFTXNLWATDHVEAZ-UHFFFAOYSA-N
MW366.41 g/mol
LogP1.39
Rot. Bonds8

About 2-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]-methylamino]propanoic acid

2-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]-methylamino]propanoic acid (PubChem CID 119359079) has the molecular formula C18H26N2O6 and a molecular weight of 366.41 g/mol. Its IUPAC name is 2-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]-methylamino]propanoic acid
PubChem CID119359079
Molecular FormulaC18H26N2O6
Molecular Weight366.41 g/mol
Exact Mass366.18
IUPAC Name2-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]-methylamino]propanoic acid
SMILESCOc1cc(OC)cc(C(=O)NC(C(=O)N(C)C(C)C(=O)O)C(C)C)c1
InChIInChI=1S/C18H26N2O6/c1-10(2)15(17(22)20(4)11(3)18(23)24)19-16(21)12-7-13(25-5)9-14(8-12)26-6/h7-11,15H,1-6H3,(H,19,21)(H,23,24)
InChIKeyFTXNLWATDHVEAZ-UHFFFAOYSA-N
XLogP1.39
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-[cyclopentyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 99794728
N-[1-(3,4-difluoro-N-methylanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 60576358
N-[1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 75440136
2-[[2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]-methylamino]propanoic acid
CID 119358737
N-[1-[benzyl(cyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 112812559
N-[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 7613130
(4-methoxyphenyl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 16577363
N-[(2S)-1-(benzhydrylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 2464302
methyl 2-[(3,5-dimethoxybenzoyl)amino]-3-hydroxybutanoate
CID 85159268
2-[methyl-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]propanoic acid
CID 119358802
N-[1-[(3,4-dimethoxyphenyl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 55383313
cis-(1S,3R)-3-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid
CID 120676112

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]-methylamino]propanoic acid (CID 119359079) is 2-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]-methylamino]propanoic acid is COc1cc(OC)cc(C(=O)NC(C(=O)N(C)C(C)C(=O)O)C(C)C)c1.
What is the InChIKey of 2-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]-methylamino]propanoic acid?
The InChIKey is FTXNLWATDHVEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O6/c1-10(2)15(17(22)20(4)11(3)18(23)24)19-16(21)12-7-13(25-5)9-14(8-12)26-6/h7-11,15H,1-6H3,(H,19,21)(H,23,24).
What are the key properties of 2-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]-methylamino]propanoic acid?
2-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]-methylamino]propanoic acid has a molecular weight of 366.41 g/mol, XLogP of 1.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]-methylamino]propanoic acid is sourced from PubChem (CID 119359079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).