3-[[(5-chlorofuran-2-carbonyl)amino]methyl]-5-methylhexanoic acid

C13H18ClNO4 — CID 65493090

IUPAC3-[[(5-chlorofuran-2-carbonyl)amino]methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNC(=O)c1ccc(Cl)o1)CC(=O)O
InChIInChI=1S/C13H18ClNO4/c1-8(2)5-9(6-12(16)17)7-15-13(18)10-3-4-11(14)19-10/h3-4,8-9H,5-7H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyYJKBMJWVRGMSPY-UHFFFAOYSA-N
MW287.74 g/mol
LogP2.80
Rot. Bonds7

About 3-[[(5-chlorofuran-2-carbonyl)amino]methyl]-5-methylhexanoic acid

3-[[(5-chlorofuran-2-carbonyl)amino]methyl]-5-methylhexanoic acid (PubChem CID 65493090) has the molecular formula C13H18ClNO4 and a molecular weight of 287.74 g/mol. Its IUPAC name is 3-[[(5-chlorofuran-2-carbonyl)amino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[[(5-chlorofuran-2-carbonyl)amino]methyl]-5-methylhexanoic acid
PubChem CID65493090
Molecular FormulaC13H18ClNO4
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Name3-[[(5-chlorofuran-2-carbonyl)amino]methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNC(=O)c1ccc(Cl)o1)CC(=O)O
InChIInChI=1S/C13H18ClNO4/c1-8(2)5-9(6-12(16)17)7-15-13(18)10-3-4-11(14)19-10/h3-4,8-9H,5-7H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyYJKBMJWVRGMSPY-UHFFFAOYSA-N
XLogP2.80
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(5-chlorofuran-2-carbonyl)amino]methyl]pentanoic acid
CID 81065294
5-methyl-3-[[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]methyl]hexanoic acid
CID 65494955
5-chloro-N-(2-chloropropyl)furan-2-carboxamide
CID 106689974
3-[[(2-chlorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65492460
5-methyl-3-[[[2-(4-methylphenyl)acetyl]amino]methyl]hexanoic acid
CID 65492664
3-[[(3-chloropyridine-4-carbonyl)amino]methyl]-5-methylhexanoic acid
CID 66462020
3-[(5-chlorofuran-2-carbonyl)amino]-2-hydroxypropanoic acid
CID 66165991
3-[[(3-chlorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65494736
(3S)-3-[[(2,6-dihydroxybenzoyl)amino]methyl]-5-methylhexanoic acid
CID 107688084
3-[[(6-chloropyridine-2-carbonyl)amino]methyl]-5-methylhexanoic acid
CID 65492491
3-[[(4-chloro-2-hydroxybenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65492259
N-(2-bromobutyl)-5-chlorofuran-2-carboxamide
CID 106690154

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-chlorofuran-2-carbonyl)amino]methyl]-5-methylhexanoic acid?
The IUPAC name of 3-[[(5-chlorofuran-2-carbonyl)amino]methyl]-5-methylhexanoic acid (CID 65493090) is 3-[[(5-chlorofuran-2-carbonyl)amino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for 3-[[(5-chlorofuran-2-carbonyl)amino]methyl]-5-methylhexanoic acid?
The canonical SMILES for 3-[[(5-chlorofuran-2-carbonyl)amino]methyl]-5-methylhexanoic acid is CC(C)CC(CNC(=O)c1ccc(Cl)o1)CC(=O)O.
What is the InChIKey of 3-[[(5-chlorofuran-2-carbonyl)amino]methyl]-5-methylhexanoic acid?
The InChIKey is YJKBMJWVRGMSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4/c1-8(2)5-9(6-12(16)17)7-15-13(18)10-3-4-11(14)19-10/h3-4,8-9H,5-7H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 3-[[(5-chlorofuran-2-carbonyl)amino]methyl]-5-methylhexanoic acid?
3-[[(5-chlorofuran-2-carbonyl)amino]methyl]-5-methylhexanoic acid has a molecular weight of 287.74 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-chlorofuran-2-carbonyl)amino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 65493090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).