3-[4-[(2-methylfuran-3-carbonyl)amino]phenyl]butanoic acid

C16H17NO4 — CID 104501824

IUPAC3-[4-[(2-methylfuran-3-carbonyl)amino]phenyl]butanoic acid
SMILESCc1occc1C(=O)Nc1ccc(C(C)CC(=O)O)cc1
InChIInChI=1S/C16H17NO4/c1-10(9-15(18)19)12-3-5-13(6-4-12)17-16(20)14-7-8-21-11(14)2/h3-8,10H,9H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyHDZMGRCUFBYGSV-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.42
Rot. Bonds5

About 3-[4-[(2-methylfuran-3-carbonyl)amino]phenyl]butanoic acid

3-[4-[(2-methylfuran-3-carbonyl)amino]phenyl]butanoic acid (PubChem CID 104501824) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 3-[4-[(2-methylfuran-3-carbonyl)amino]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[(2-methylfuran-3-carbonyl)amino]phenyl]butanoic acid
PubChem CID104501824
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name3-[4-[(2-methylfuran-3-carbonyl)amino]phenyl]butanoic acid
SMILESCc1occc1C(=O)Nc1ccc(C(C)CC(=O)O)cc1
InChIInChI=1S/C16H17NO4/c1-10(9-15(18)19)12-3-5-13(6-4-12)17-16(20)14-7-8-21-11(14)2/h3-8,10H,9H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyHDZMGRCUFBYGSV-UHFFFAOYSA-N
XLogP3.42
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[(3-methylfuran-2-carbonyl)amino]phenyl]butanoic acid
CID 104501841
3-[4-[(2-methylfuran-3-carbonyl)amino]phenyl]propanoic acid
CID 29261712
N-(4-iodophenyl)-2-methylfuran-3-carboxamide
CID 903791
2-[(2-methylfuran-3-carbonyl)amino]propanoic acid
CID 16774723
N-[4-(3-hydroxyprop-1-ynyl)phenyl]-2-methylfuran-3-carboxamide
CID 60804499
3-[4-(2-ethylbutanoylamino)phenyl]butanoic acid
CID 104501817
3-[4-(propan-2-ylamino)phenyl]butanoic acid
CID 104503331
3-[4-(3-methoxypropanoylamino)phenyl]butanoic acid
CID 113419998
5-methyl-3-[[(2-methylfuran-3-carbonyl)amino]methyl]hexanoic acid
CID 65494748
2-[3-[(2-methylfuran-3-carbonyl)amino]phenyl]acetic acid
CID 65345833
N-[(2S)-butan-2-yl]-2-methylfuran-3-carboxamide
CID 40584922
3-[4-(2-acetamidopropanoylamino)phenyl]butanoic acid
CID 104501839

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methylfuran-3-carbonyl)amino]phenyl]butanoic acid?
The IUPAC name of 3-[4-[(2-methylfuran-3-carbonyl)amino]phenyl]butanoic acid (CID 104501824) is 3-[4-[(2-methylfuran-3-carbonyl)amino]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[(2-methylfuran-3-carbonyl)amino]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[(2-methylfuran-3-carbonyl)amino]phenyl]butanoic acid is Cc1occc1C(=O)Nc1ccc(C(C)CC(=O)O)cc1.
What is the InChIKey of 3-[4-[(2-methylfuran-3-carbonyl)amino]phenyl]butanoic acid?
The InChIKey is HDZMGRCUFBYGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-10(9-15(18)19)12-3-5-13(6-4-12)17-16(20)14-7-8-21-11(14)2/h3-8,10H,9H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 3-[4-[(2-methylfuran-3-carbonyl)amino]phenyl]butanoic acid?
3-[4-[(2-methylfuran-3-carbonyl)amino]phenyl]butanoic acid has a molecular weight of 287.31 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-methylfuran-3-carbonyl)amino]phenyl]butanoic acid is sourced from PubChem (CID 104501824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).