2-[2-[(2-amino-3-methoxypropanoyl)-methylamino]ethyl]benzoic acid

C14H20N2O4 — CID 104548382

IUPAC2-[2-[(2-amino-3-methoxypropanoyl)-methylamino]ethyl]benzoic acid
SMILESCOCC(N)C(=O)N(C)CCc1ccccc1C(=O)O
InChIInChI=1S/C14H20N2O4/c1-16(13(17)12(15)9-20-2)8-7-10-5-3-4-6-11(10)14(18)19/h3-6,12H,7-9,15H2,1-2H3,(H,18,19)
InChIKeyMLDUACCBQZCEDR-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.36
Rot. Bonds7

About 2-[2-[(2-amino-3-methoxypropanoyl)-methylamino]ethyl]benzoic acid

2-[2-[(2-amino-3-methoxypropanoyl)-methylamino]ethyl]benzoic acid (PubChem CID 104548382) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-[2-[(2-amino-3-methoxypropanoyl)-methylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(2-amino-3-methoxypropanoyl)-methylamino]ethyl]benzoic acid
PubChem CID104548382
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-[2-[(2-amino-3-methoxypropanoyl)-methylamino]ethyl]benzoic acid
SMILESCOCC(N)C(=O)N(C)CCc1ccccc1C(=O)O
InChIInChI=1S/C14H20N2O4/c1-16(13(17)12(15)9-20-2)8-7-10-5-3-4-6-11(10)14(18)19/h3-6,12H,7-9,15H2,1-2H3,(H,18,19)
InChIKeyMLDUACCBQZCEDR-UHFFFAOYSA-N
XLogP0.36
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-[(2-amino-3-methoxypropanoyl)-methylamino]ethyl]benzoic 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

2-[2-[2-aminopropanoyl(methyl)amino]ethyl]benzoic acid
CID 104548321
2-[2-[(2-amino-3-methylbutanoyl)-methylamino]ethyl]benzoic acid
CID 104548293
2-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]-methylamino]ethyl]benzoic acid
CID 104548332
2-[2-[3-methoxypropanoyl(methyl)amino]ethyl]benzoic acid
CID 113425626
2-amino-3-methoxy-N-[2-(2-methoxyphenoxy)ethyl]-N-methylpropanamide
CID 120986832
2-amino-3-methoxy-N-methyl-N-(2-thiophen-2-ylethyl)propanamide;hydrochloride
CID 120991220
2-amino-N-[(2-fluorophenyl)methyl]-3-methoxy-N-methylpropanamide;hydrochloride
CID 120983321
3-amino-4-[methyl-[2-(2-methylphenyl)ethyl]amino]-4-oxobutanoic acid
CID 115181352
2-[2-methoxyethyl(methyl)carbamoyl]benzoic acid
CID 61041287
2-[2-[but-2-ynoyl(methyl)amino]ethyl]benzoic acid
CID 107986971
2-[2-[[(E)-but-2-enoyl]-methylamino]ethyl]benzoic acid
CID 104546895
2-[2-[methyl-[2-(propan-2-ylamino)acetyl]amino]ethyl]benzoic acid
CID 104548309

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-amino-3-methoxypropanoyl)-methylamino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[(2-amino-3-methoxypropanoyl)-methylamino]ethyl]benzoic acid (CID 104548382) is 2-[2-[(2-amino-3-methoxypropanoyl)-methylamino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[(2-amino-3-methoxypropanoyl)-methylamino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[(2-amino-3-methoxypropanoyl)-methylamino]ethyl]benzoic acid is COCC(N)C(=O)N(C)CCc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[(2-amino-3-methoxypropanoyl)-methylamino]ethyl]benzoic acid?
The InChIKey is MLDUACCBQZCEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-16(13(17)12(15)9-20-2)8-7-10-5-3-4-6-11(10)14(18)19/h3-6,12H,7-9,15H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-[(2-amino-3-methoxypropanoyl)-methylamino]ethyl]benzoic acid?
2-[2-[(2-amino-3-methoxypropanoyl)-methylamino]ethyl]benzoic acid has a molecular weight of 280.32 g/mol, XLogP of 0.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-amino-3-methoxypropanoyl)-methylamino]ethyl]benzoic acid is sourced from PubChem (CID 104548382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).