3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid

C20H27N3O4 — CID 122003490

IUPAC3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NCc1ccccc1CN(C)Cc1ccco1)C(=O)O
InChIInChI=1S/C20H27N3O4/c1-15(19(24)25)12-23(3)20(26)21-11-16-7-4-5-8-17(16)13-22(2)14-18-9-6-10-27-18/h4-10,15H,11-14H2,1-3H3,(H,21,26)(H,24,25)
InChIKeyLHBRZKQCFDNPQV-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.77
Rot. Bonds9

About 3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid

3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122003490) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122003490
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NCc1ccccc1CN(C)Cc1ccco1)C(=O)O
InChIInChI=1S/C20H27N3O4/c1-15(19(24)25)12-23(3)20(26)21-11-16-7-4-5-8-17(16)13-22(2)14-18-9-6-10-27-18/h4-10,15H,11-14H2,1-3H3,(H,21,26)(H,24,25)
InChIKeyLHBRZKQCFDNPQV-UHFFFAOYSA-N
XLogP2.77
TPSA86.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic 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

3-[(2-ethylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 64694951
3-[1-benzofuran-3-ylmethylcarbamoyl(methyl)amino]-2-methylpropanoic acid
CID 122002286
1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 111771006
3-[benzoyl(furan-2-ylmethyl)amino]-2-methylpropanoic acid
CID 82324557
1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111773549
2-[2-[[[2-hydroxypropyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid
CID 81318509
(2R,4S)-4-fluoro-N-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 99826742
2-methyl-3-[methyl-[2-(2-methylphenyl)ethylcarbamoyl]amino]propanoic acid
CID 79757557
1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111981220
1-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111774052
3-[(4-ethylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 106900482
3-(furan-2-ylmethyl)-1-methyl-1-[(1S)-1-phenylethyl]urea
CID 51729179

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid (CID 122003490) is 3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)NCc1ccccc1CN(C)Cc1ccco1)C(=O)O.
What is the InChIKey of 3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is LHBRZKQCFDNPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-15(19(24)25)12-23(3)20(26)21-11-16-7-4-5-8-17(16)13-22(2)14-18-9-6-10-27-18/h4-10,15H,11-14H2,1-3H3,(H,21,26)(H,24,25).
What are the key properties of 3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid?
3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 373.45 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122003490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).