3-[5-[4-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]furan-2-yl]propanoic acid

C21H29N3O4 — CID 11509307

IUPAC3-[5-[4-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]furan-2-yl]propanoic acid
SMILESCCCCCCCNC(=O)N(C)c1ccnc(-c2ccc(CCC(=O)O)o2)c1
InChIInChI=1S/C21H29N3O4/c1-3-4-5-6-7-13-23-21(27)24(2)16-12-14-22-18(15-16)19-10-8-17(28-19)9-11-20(25)26/h8,10,12,14-15H,3-7,9,11,13H2,1-2H3,(H,23,27)(H,25,26)
InChIKeyLWIDMWAWMKBRHM-UHFFFAOYSA-N
MW387.48 g/mol
LogP4.47
Rot. Bonds11

About 3-[5-[4-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]furan-2-yl]propanoic acid

3-[5-[4-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]furan-2-yl]propanoic acid (PubChem CID 11509307) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 3-[5-[4-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]furan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[4-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]furan-2-yl]propanoic acid
PubChem CID11509307
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name3-[5-[4-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]furan-2-yl]propanoic acid
SMILESCCCCCCCNC(=O)N(C)c1ccnc(-c2ccc(CCC(=O)O)o2)c1
InChIInChI=1S/C21H29N3O4/c1-3-4-5-6-7-13-23-21(27)24(2)16-12-14-22-18(15-16)19-10-8-17(28-19)9-11-20(25)26/h8,10,12,14-15H,3-7,9,11,13H2,1-2H3,(H,23,27)(H,25,26)
InChIKeyLWIDMWAWMKBRHM-UHFFFAOYSA-N
XLogP4.47
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[5-[4-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]furan-2-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetyl 3-[4-[4-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]phenyl]propanoate
CID 91240901
3-[3-methoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 91334936
3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
CID 11533486
3-[4-[4-[heptylcarbamoyl(methyl)amino]pyridin-1-ium-2-yl]phenyl]propanoic acid acetate
CID 66591404
3-[4-[6-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]-3-phenylmethoxyphenyl]propanoic acid
CID 11562449
6-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]hexanoic acid
CID 107737234
[3-[heptylcarbamoyl(methyl)amino]phenyl]boronic acid
CID 11558369
3-[3-(cyclohexylmethoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
CID 11620421
3-[methyl(octylcarbamoyl)amino]propanoic acid
CID 115569264
3-[2-[4-(dimethylamino)-2-pyridinyl]-4-pyridinyl]propanoic acid
CID 170630375
2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoic acid
CID 91185726
3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenoxypropanoic acid
CID 10254940

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]furan-2-yl]propanoic acid?
The IUPAC name of 3-[5-[4-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]furan-2-yl]propanoic acid (CID 11509307) is 3-[5-[4-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]furan-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[4-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]furan-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[4-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]furan-2-yl]propanoic acid is CCCCCCCNC(=O)N(C)c1ccnc(-c2ccc(CCC(=O)O)o2)c1.
What is the InChIKey of 3-[5-[4-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]furan-2-yl]propanoic acid?
The InChIKey is LWIDMWAWMKBRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-3-4-5-6-7-13-23-21(27)24(2)16-12-14-22-18(15-16)19-10-8-17(28-19)9-11-20(25)26/h8,10,12,14-15H,3-7,9,11,13H2,1-2H3,(H,23,27)(H,25,26).
What are the key properties of 3-[5-[4-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]furan-2-yl]propanoic acid?
3-[5-[4-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]furan-2-yl]propanoic acid has a molecular weight of 387.48 g/mol, XLogP of 4.47, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]furan-2-yl]propanoic acid is sourced from PubChem (CID 11509307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).