3-[[4-[[deuteriomethyl(methyl)amino]methyl]benzoyl]amino]propanoic acid

C13H18N2O3 — CID 59032279

IUPAC3-[[4-[[deuteriomethyl(methyl)amino]methyl]benzoyl]amino]propanoic acid
SMILES[2H]CN(C)Cc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C13H18N2O3/c1-15(2)9-10-3-5-11(6-4-10)13(18)14-8-7-12(16)17/h3-6H,7-9H2,1-2H3,(H,14,18)(H,16,17)/i1D
InChIKeyVOTHVKCOJDDCGT-MICDWDOJSA-N
MW251.30 g/mol
LogP0.95
Rot. Bonds7

About 3-[[4-[[deuteriomethyl(methyl)amino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[deuteriomethyl(methyl)amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 59032279) has the molecular formula C13H18N2O3 and a molecular weight of 251.30 g/mol. Its IUPAC name is 3-[[4-[[deuteriomethyl(methyl)amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[deuteriomethyl(methyl)amino]methyl]benzoyl]amino]propanoic acid
PubChem CID59032279
Molecular FormulaC13H18N2O3
Molecular Weight251.30 g/mol
Exact Mass251.14
IUPAC Name3-[[4-[[deuteriomethyl(methyl)amino]methyl]benzoyl]amino]propanoic acid
SMILES[2H]CN(C)Cc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C13H18N2O3/c1-15(2)9-10-3-5-11(6-4-10)13(18)14-8-7-12(16)17/h3-6H,7-9H2,1-2H3,(H,14,18)(H,16,17)/i1D
InChIKeyVOTHVKCOJDDCGT-MICDWDOJSA-N
XLogP0.95
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-[[(4-deuterio-1,3-thiazol-2-yl)-methylamino]methyl]benzoyl]amino]propanoic acid
CID 59997635
2-[2-[[4-[(dimethylamino)methyl]benzoyl]amino]ethoxy]acetic acid
CID 79469254
4-[(dimethylamino)methyl]-N-(3-hydroxypropyl)benzamide
CID 43500357
3-[[4-[(dimethylamino)methyl]benzoyl]-methylamino]propanoic acid
CID 60989210
3-[[4-(methylamino)benzoyl]amino]propanoic acid
CID 119092205
3-[[4-[[(3,4-dimethylphenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid
CID 20770309
3-[[4-(3-amino-2-methyl-3-oxopropyl)benzoyl]amino]propanoic acid
CID 20742369
3-[[4-[3-(deuterioamino)-2-methyl-3-oxopropyl]benzoyl]amino]propanoic acid
CID 59125594
3-[(4-prop-1-enylbenzoyl)amino]propanoic acid
CID 91596650
4-[[4-(dimethylamino)benzoyl]amino]butanoic acid
CID 10658325
5-[(4-ethylbenzoyl)amino]pentanoic acid
CID 62034291
7-[[4-(dimethylcarbamoyl)benzoyl]amino]heptanoic acid
CID 119350798

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[deuteriomethyl(methyl)amino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[deuteriomethyl(methyl)amino]methyl]benzoyl]amino]propanoic acid (CID 59032279) is 3-[[4-[[deuteriomethyl(methyl)amino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[deuteriomethyl(methyl)amino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[deuteriomethyl(methyl)amino]methyl]benzoyl]amino]propanoic acid is [2H]CN(C)Cc1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[[deuteriomethyl(methyl)amino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is VOTHVKCOJDDCGT-MICDWDOJSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-15(2)9-10-3-5-11(6-4-10)13(18)14-8-7-12(16)17/h3-6H,7-9H2,1-2H3,(H,14,18)(H,16,17)/i1D.
What are the key properties of 3-[[4-[[deuteriomethyl(methyl)amino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[deuteriomethyl(methyl)amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 251.30 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[deuteriomethyl(methyl)amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 59032279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).