2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylpentanoic acid

C16H18FNO4 — CID 119212059

IUPAC2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)c1oc2ccc(F)cc2c1C)C(=O)O
InChIInChI=1S/C16H18FNO4/c1-4-8(2)13(16(20)21)18-15(19)14-9(3)11-7-10(17)5-6-12(11)22-14/h5-8,13H,4H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyZOQKZRPBMJKYEL-UHFFFAOYSA-N
MW307.32 g/mol
LogP3.11
Rot. Bonds5

About 2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylpentanoic acid

2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylpentanoic acid (PubChem CID 119212059) has the molecular formula C16H18FNO4 and a molecular weight of 307.32 g/mol. Its IUPAC name is 2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylpentanoic acid
PubChem CID119212059
Molecular FormulaC16H18FNO4
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Name2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)c1oc2ccc(F)cc2c1C)C(=O)O
InChIInChI=1S/C16H18FNO4/c1-4-8(2)13(16(20)21)18-15(19)14-9(3)11-7-10(17)5-6-12(11)22-14/h5-8,13H,4H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyZOQKZRPBMJKYEL-UHFFFAOYSA-N
XLogP3.11
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methoxypropanoic acid
CID 81085318
2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-4-methoxybutanoic acid
CID 120702425
N-ethoxy-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 18169026
5-fluoro-3-methyl-N'-(3-methylbutanoyl)-1-benzofuran-2-carbohydrazide
CID 17441780
(2S,3S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-methylpentanoic acid
CID 63050156
2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]oxyacetic acid
CID 60708400
ethyl 2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]acetate
CID 47257353
(2S,3R)-2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-hydroxybutanoic acid
CID 104964498
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpentan-1-one
CID 107891205
(2S)-2-[(5-fluoro-2-hydroxybenzoyl)amino]-3-methylpentanoic acid
CID 113281512
(2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-3-methylpentanoic acid
CID 61173591
(2S)-3-methyl-2-[(2,4,6-trifluorobenzoyl)amino]pentanoic acid
CID 65101335

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylpentanoic acid?
The IUPAC name of 2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylpentanoic acid (CID 119212059) is 2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)c1oc2ccc(F)cc2c1C)C(=O)O.
What is the InChIKey of 2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylpentanoic acid?
The InChIKey is ZOQKZRPBMJKYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO4/c1-4-8(2)13(16(20)21)18-15(19)14-9(3)11-7-10(17)5-6-12(11)22-14/h5-8,13H,4H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylpentanoic acid?
2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylpentanoic acid has a molecular weight of 307.32 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 119212059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).