2-[formyl(methyl)amino]-3-(2,4,6-trimethoxyphenyl)pentanoic acid

C16H23NO6 — CID 143609339

IUPAC2-[formyl(methyl)amino]-3-(2,4,6-trimethoxyphenyl)pentanoic acid
SMILESCCC(c1c(OC)cc(OC)cc1OC)C(C(=O)O)N(C)C=O
InChIInChI=1S/C16H23NO6/c1-6-11(15(16(19)20)17(2)9-18)14-12(22-4)7-10(21-3)8-13(14)23-5/h7-9,11,15H,6H2,1-5H3,(H,19,20)
InChIKeyNDANVRKHPFYGOZ-UHFFFAOYSA-N
MW325.36 g/mol
LogP1.75
Rot. Bonds9

About 2-[formyl(methyl)amino]-3-(2,4,6-trimethoxyphenyl)pentanoic acid

2-[formyl(methyl)amino]-3-(2,4,6-trimethoxyphenyl)pentanoic acid (PubChem CID 143609339) has the molecular formula C16H23NO6 and a molecular weight of 325.36 g/mol. Its IUPAC name is 2-[formyl(methyl)amino]-3-(2,4,6-trimethoxyphenyl)pentanoic acid.

Molecular Properties

Compound Name2-[formyl(methyl)amino]-3-(2,4,6-trimethoxyphenyl)pentanoic acid
PubChem CID143609339
Molecular FormulaC16H23NO6
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Name2-[formyl(methyl)amino]-3-(2,4,6-trimethoxyphenyl)pentanoic acid
SMILESCCC(c1c(OC)cc(OC)cc1OC)C(C(=O)O)N(C)C=O
InChIInChI=1S/C16H23NO6/c1-6-11(15(16(19)20)17(2)9-18)14-12(22-4)7-10(21-3)8-13(14)23-5/h7-9,11,15H,6H2,1-5H3,(H,19,20)
InChIKeyNDANVRKHPFYGOZ-UHFFFAOYSA-N
XLogP1.75
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(1-bromopropyl)-1,3,5-trimethoxybenzene
CID 61098697
2-(1-hydroxypropyl)-3,5-dimethoxybenzaldehyde
CID 154377571
2-[formyl(methyl)amino]-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 63689458
(2S)-2-amino-2-(2-hydroxy-4,6-dimethoxyphenyl)acetic acid
CID 66513076
3-(2,4,6-trimethoxyphenyl)butanoic acid
CID 112513775
(2S)-2-(2,4-dimethoxy-N-methylanilino)butanoic acid
CID 100521202
1-bromo-N,N-dimethyl-1-(2,4,6-trimethoxyphenyl)methanamine
CID 116915081
2-(3,5-dimethoxyphenyl)-2-[ethyl(formyl)amino]acetic acid
CID 63689435
ethyl 2-fluoro-3-hydroxy-3-(2,4,6-trimethoxyphenyl)propanoate
CID 79369051
2-(2-methylpropylamino)-2-(2,4,6-trimethoxyphenyl)acetic acid
CID 61001191
2-[(1R)-1-aminopropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207080
3-methyl-1-(2,4,6-trimethoxyphenyl)but-2-en-1-ol
CID 79189463

Frequently Asked Questions

What is the IUPAC name of 2-[formyl(methyl)amino]-3-(2,4,6-trimethoxyphenyl)pentanoic acid?
The IUPAC name of 2-[formyl(methyl)amino]-3-(2,4,6-trimethoxyphenyl)pentanoic acid (CID 143609339) is 2-[formyl(methyl)amino]-3-(2,4,6-trimethoxyphenyl)pentanoic acid.
What is the SMILES notation for 2-[formyl(methyl)amino]-3-(2,4,6-trimethoxyphenyl)pentanoic acid?
The canonical SMILES for 2-[formyl(methyl)amino]-3-(2,4,6-trimethoxyphenyl)pentanoic acid is CCC(c1c(OC)cc(OC)cc1OC)C(C(=O)O)N(C)C=O.
What is the InChIKey of 2-[formyl(methyl)amino]-3-(2,4,6-trimethoxyphenyl)pentanoic acid?
The InChIKey is NDANVRKHPFYGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO6/c1-6-11(15(16(19)20)17(2)9-18)14-12(22-4)7-10(21-3)8-13(14)23-5/h7-9,11,15H,6H2,1-5H3,(H,19,20).
What are the key properties of 2-[formyl(methyl)amino]-3-(2,4,6-trimethoxyphenyl)pentanoic acid?
2-[formyl(methyl)amino]-3-(2,4,6-trimethoxyphenyl)pentanoic acid has a molecular weight of 325.36 g/mol, XLogP of 1.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[formyl(methyl)amino]-3-(2,4,6-trimethoxyphenyl)pentanoic acid is sourced from PubChem (CID 143609339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).