2-[[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]methyl]-4-methylpentanoic acid

C18H25NO4 — CID 119253076

IUPAC2-[[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]methyl]-4-methylpentanoic acid
SMILESCc1cc2c(cc1C)OC(C(=O)NCC(CC(C)C)C(=O)O)C2
InChIInChI=1S/C18H25NO4/c1-10(2)5-14(18(21)22)9-19-17(20)16-8-13-6-11(3)12(4)7-15(13)23-16/h6-7,10,14,16H,5,8-9H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyXJXMGABKDWBJCA-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.47
Rot. Bonds6

About 2-[[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]methyl]-4-methylpentanoic acid

2-[[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]methyl]-4-methylpentanoic acid (PubChem CID 119253076) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-[[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]methyl]-4-methylpentanoic acid
PubChem CID119253076
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name2-[[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]methyl]-4-methylpentanoic acid
SMILESCc1cc2c(cc1C)OC(C(=O)NCC(CC(C)C)C(=O)O)C2
InChIInChI=1S/C18H25NO4/c1-10(2)5-14(18(21)22)9-19-17(20)16-8-13-6-11(3)12(4)7-15(13)23-16/h6-7,10,14,16H,5,8-9H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyXJXMGABKDWBJCA-UHFFFAOYSA-N
XLogP2.47
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]methyl]-4-methylpentanoic acid with MolForge

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Related Compounds

(2R)-3-[[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpropanoic acid
CID 124691328
3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpropanoic acid
CID 62676584
1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-1-one
CID 165456687
3-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-(2-methylpropyl)amino]propanoic acid
CID 119190246
1-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]cyclopropane-1-carboxylic acid
CID 102553850
N-(2-amino-4-methylpentyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 107158766
5-fluoro-N-[2-(2-hydroxyethyl)-4-methylpentyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 111697479
4-methyl-2-[[[(2R)-oxolane-2-carbonyl]amino]methyl]pentanoic acid
CID 104855855
5,6-dimethyl-N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 119394601
(2S)-5,6-dimethyl-N-[2-(6-methyl-3-pyridinyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 96563122
N-(1-aminohexan-2-yl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 119668837
(2R)-N-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 97339819

Frequently Asked Questions

What is the IUPAC name of 2-[[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]methyl]-4-methylpentanoic acid (CID 119253076) is 2-[[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]methyl]-4-methylpentanoic acid is Cc1cc2c(cc1C)OC(C(=O)NCC(CC(C)C)C(=O)O)C2.
What is the InChIKey of 2-[[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]methyl]-4-methylpentanoic acid?
The InChIKey is XJXMGABKDWBJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-10(2)5-14(18(21)22)9-19-17(20)16-8-13-6-11(3)12(4)7-15(13)23-16/h6-7,10,14,16H,5,8-9H2,1-4H3,(H,19,20)(H,21,22).
What are the key properties of 2-[[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]methyl]-4-methylpentanoic acid?
2-[[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]methyl]-4-methylpentanoic acid has a molecular weight of 319.40 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 119253076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).