5-methyl-3-[[(2-methylfuran-3-carbonyl)amino]methyl]hexanoic acid

C14H21NO4 — CID 65494748

IUPAC5-methyl-3-[[(2-methylfuran-3-carbonyl)amino]methyl]hexanoic acid
SMILESCc1occc1C(=O)NCC(CC(=O)O)CC(C)C
InChIInChI=1S/C14H21NO4/c1-9(2)6-11(7-13(16)17)8-15-14(18)12-4-5-19-10(12)3/h4-5,9,11H,6-8H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyWCDUZKIBUPHPOQ-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.45
Rot. Bonds7

About 5-methyl-3-[[(2-methylfuran-3-carbonyl)amino]methyl]hexanoic acid

5-methyl-3-[[(2-methylfuran-3-carbonyl)amino]methyl]hexanoic acid (PubChem CID 65494748) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 5-methyl-3-[[(2-methylfuran-3-carbonyl)amino]methyl]hexanoic acid.

Molecular Properties

Compound Name5-methyl-3-[[(2-methylfuran-3-carbonyl)amino]methyl]hexanoic acid
PubChem CID65494748
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name5-methyl-3-[[(2-methylfuran-3-carbonyl)amino]methyl]hexanoic acid
SMILESCc1occc1C(=O)NCC(CC(=O)O)CC(C)C
InChIInChI=1S/C14H21NO4/c1-9(2)6-11(7-13(16)17)8-15-14(18)12-4-5-19-10(12)3/h4-5,9,11H,6-8H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyWCDUZKIBUPHPOQ-UHFFFAOYSA-N
XLogP2.45
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-3-[[(5-methyl-1,2-oxazole-4-carbonyl)amino]methyl]hexanoic acid
CID 65492048
3-[[(2-chlorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65492460
N-(2,2-diphenylethyl)-2-methylfuran-3-carboxamide
CID 78808962
(3S)-3-[[(2,6-dihydroxybenzoyl)amino]methyl]-5-methylhexanoic acid
CID 107688084
3-[[(2-chlorofuran-3-carbonyl)amino]methyl]pentanoic acid
CID 106683561
N-[(2R)-2-ethylhexyl]-2-methylfuran-3-carboxamide
CID 40537880
(3S)-3-[[(3,4-dimethylbenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65494092
3-[[(4-chloro-2-hydroxybenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65492259
3-[[(4-aminobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65493934
5-methyl-3-[[[2-(4-methylphenyl)acetyl]amino]methyl]hexanoic acid
CID 65492664
N-[(2S)-butan-2-yl]-2-methylfuran-3-carboxamide
CID 40584922
(3S)-3-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-5-methylhexanoic acid
CID 65494915

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[(2-methylfuran-3-carbonyl)amino]methyl]hexanoic acid?
The IUPAC name of 5-methyl-3-[[(2-methylfuran-3-carbonyl)amino]methyl]hexanoic acid (CID 65494748) is 5-methyl-3-[[(2-methylfuran-3-carbonyl)amino]methyl]hexanoic acid.
What is the SMILES notation for 5-methyl-3-[[(2-methylfuran-3-carbonyl)amino]methyl]hexanoic acid?
The canonical SMILES for 5-methyl-3-[[(2-methylfuran-3-carbonyl)amino]methyl]hexanoic acid is Cc1occc1C(=O)NCC(CC(=O)O)CC(C)C.
What is the InChIKey of 5-methyl-3-[[(2-methylfuran-3-carbonyl)amino]methyl]hexanoic acid?
The InChIKey is WCDUZKIBUPHPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-9(2)6-11(7-13(16)17)8-15-14(18)12-4-5-19-10(12)3/h4-5,9,11H,6-8H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 5-methyl-3-[[(2-methylfuran-3-carbonyl)amino]methyl]hexanoic acid?
5-methyl-3-[[(2-methylfuran-3-carbonyl)amino]methyl]hexanoic acid has a molecular weight of 267.32 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[(2-methylfuran-3-carbonyl)amino]methyl]hexanoic acid is sourced from PubChem (CID 65494748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).