2-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]-4-methylpentanoic acid

C17H25NO5 — CID 119253434

IUPAC2-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]-4-methylpentanoic acid
SMILESCOc1cc(C(=O)NCC(CC(C)C)C(=O)O)cc(OC)c1C
InChIInChI=1S/C17H25NO5/c1-10(2)6-13(17(20)21)9-18-16(19)12-7-14(22-4)11(3)15(8-12)23-5/h7-8,10,13H,6,9H2,1-5H3,(H,18,19)(H,20,21)
InChIKeyJTSYCJZEDMUFCY-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.49
Rot. Bonds8

About 2-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]-4-methylpentanoic acid

2-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]-4-methylpentanoic acid (PubChem CID 119253434) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]-4-methylpentanoic acid
PubChem CID119253434
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name2-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]-4-methylpentanoic acid
SMILESCOc1cc(C(=O)NCC(CC(C)C)C(=O)O)cc(OC)c1C
InChIInChI=1S/C17H25NO5/c1-10(2)6-13(17(20)21)9-18-16(19)12-7-14(22-4)11(3)15(8-12)23-5/h7-8,10,13H,6,9H2,1-5H3,(H,18,19)(H,20,21)
InChIKeyJTSYCJZEDMUFCY-UHFFFAOYSA-N
XLogP2.49
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3,5-dimethoxy-4-methylbenzoyl)amino]-2-methylpropanoic acid
CID 62675124
3,5-dimethoxy-4-methyl-N-[2-(methylamino)propyl]benzamide;hydrochloride
CID 120829740
4-methyl-2-[[[4-(propan-2-ylcarbamoyl)benzoyl]amino]methyl]pentanoic acid
CID 120528496
2-[[(2-methoxy-5-methylsulfonylbenzoyl)amino]methyl]-4-methylpentanoic acid
CID 120688038
N-(1-hydroxy-4-methylpentan-2-yl)-3,5-dimethoxy-4-methylbenzamide
CID 61246474
2-[[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]methyl]-4-methylpentanoic acid
CID 120528480
4-methyl-2-[[[4-(trifluoromethyl)benzoyl]amino]methyl]pentanoic acid
CID 119252785
3,5-dimethoxy-4-methyl-N-prop-2-ynylbenzamide
CID 30600070
2-[[[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]amino]methyl]-4-methylpentanoic acid
CID 120528545
2-[[(2,6-dimethylbenzoyl)amino]methyl]-4-methylpentanoic acid
CID 103925730
3-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-hydroxypropanoic acid
CID 66167441
N-(3,3-diphenylpropyl)-3,5-dimethoxy-4-methylbenzamide
CID 2399652

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]-4-methylpentanoic acid (CID 119253434) is 2-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]-4-methylpentanoic acid is COc1cc(C(=O)NCC(CC(C)C)C(=O)O)cc(OC)c1C.
What is the InChIKey of 2-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]-4-methylpentanoic acid?
The InChIKey is JTSYCJZEDMUFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-10(2)6-13(17(20)21)9-18-16(19)12-7-14(22-4)11(3)15(8-12)23-5/h7-8,10,13H,6,9H2,1-5H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]-4-methylpentanoic acid?
2-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]-4-methylpentanoic acid has a molecular weight of 323.39 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 119253434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).