2-[2-[2-aminopropanoyl(methyl)amino]ethyl]benzoic acid

C13H18N2O3 — CID 104548321

IUPAC2-[2-[2-aminopropanoyl(methyl)amino]ethyl]benzoic acid
SMILESCC(N)C(=O)N(C)CCc1ccccc1C(=O)O
InChIInChI=1S/C13H18N2O3/c1-9(14)12(16)15(2)8-7-10-5-3-4-6-11(10)13(17)18/h3-6,9H,7-8,14H2,1-2H3,(H,17,18)
InChIKeyOVKVQJOLDRWFMI-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.73
Rot. Bonds5

About 2-[2-[2-aminopropanoyl(methyl)amino]ethyl]benzoic acid

2-[2-[2-aminopropanoyl(methyl)amino]ethyl]benzoic acid (PubChem CID 104548321) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[2-[2-aminopropanoyl(methyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[2-aminopropanoyl(methyl)amino]ethyl]benzoic acid
PubChem CID104548321
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-[2-[2-aminopropanoyl(methyl)amino]ethyl]benzoic acid
SMILESCC(N)C(=O)N(C)CCc1ccccc1C(=O)O
InChIInChI=1S/C13H18N2O3/c1-9(14)12(16)15(2)8-7-10-5-3-4-6-11(10)13(17)18/h3-6,9H,7-8,14H2,1-2H3,(H,17,18)
InChIKeyOVKVQJOLDRWFMI-UHFFFAOYSA-N
XLogP0.73
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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-[(2-amino-3-methoxypropanoyl)-methylamino]ethyl]benzoic acid
CID 104548382
(2R)-2-amino-N-methyl-N-(2-phenylethyl)propanamide
CID 78973247
(2R)-2-amino-N-methyl-N-(2-naphthalen-1-ylethyl)propanamide
CID 119309086
2-[2-[methyl-[2-(propan-2-ylamino)acetyl]amino]ethyl]benzoic acid
CID 104548309
2-[2-[(5-amino-4-methylpentanoyl)-methylamino]ethyl]benzoic acid
CID 104548346
2-[(2R)-2-aminopropyl]benzoic acid
CID 20581914
2-[2-[[(2R)-2-aminopropanoyl]amino]ethyl]benzoic acid
CID 78966496
2-[2-[but-2-ynoyl(methyl)amino]ethyl]benzoic acid
CID 107986971
2-[2-[but-3-en-2-yl(methyl)amino]ethyl]benzoic acid
CID 104548719
2-[2-[[(E)-but-2-enoyl]-methylamino]ethyl]benzoic acid
CID 104546895

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-aminopropanoyl(methyl)amino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[2-aminopropanoyl(methyl)amino]ethyl]benzoic acid (CID 104548321) is 2-[2-[2-aminopropanoyl(methyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[2-aminopropanoyl(methyl)amino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[2-aminopropanoyl(methyl)amino]ethyl]benzoic acid is CC(N)C(=O)N(C)CCc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[2-aminopropanoyl(methyl)amino]ethyl]benzoic acid?
The InChIKey is OVKVQJOLDRWFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(14)12(16)15(2)8-7-10-5-3-4-6-11(10)13(17)18/h3-6,9H,7-8,14H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-[2-aminopropanoyl(methyl)amino]ethyl]benzoic acid?
2-[2-[2-aminopropanoyl(methyl)amino]ethyl]benzoic acid has a molecular weight of 250.30 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-aminopropanoyl(methyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 104548321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).