3-[[2-[benzoyl(methyl)amino]acetyl]-methylamino]propanoic acid

C14H18N2O4 — CID 60988422

IUPAC3-[[2-[benzoyl(methyl)amino]acetyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CN(C)C(=O)c1ccccc1
InChIInChI=1S/C14H18N2O4/c1-15(9-8-13(18)19)12(17)10-16(2)14(20)11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,18,19)
InChIKeyNPUUWDYVENXVMC-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.69
Rot. Bonds6

About 3-[[2-[benzoyl(methyl)amino]acetyl]-methylamino]propanoic acid

3-[[2-[benzoyl(methyl)amino]acetyl]-methylamino]propanoic acid (PubChem CID 60988422) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-[[2-[benzoyl(methyl)amino]acetyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[benzoyl(methyl)amino]acetyl]-methylamino]propanoic acid
PubChem CID60988422
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name3-[[2-[benzoyl(methyl)amino]acetyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CN(C)C(=O)c1ccccc1
InChIInChI=1S/C14H18N2O4/c1-15(9-8-13(18)19)12(17)10-16(2)14(20)11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,18,19)
InChIKeyNPUUWDYVENXVMC-UHFFFAOYSA-N
XLogP0.69
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(diethylamino)-2-oxoethyl]-N-methylbenzamide
CID 60668984
N-[5-[benzoyl(methyl)amino]-2,4-bis(sulfanylidene)pentyl]-N-methylbenzamide
CID 58459694
2-[(4-benzoylbenzoyl)-methylamino]acetic acid
CID 175926821
3-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]-methylamino]propanoic acid
CID 119232624
3-[[2-[acetyl(methyl)amino]acetyl]-methylamino]propanoic acid
CID 60989976
2-[[2-[benzoyl(methyl)amino]acetyl]-methylamino]propanoic acid
CID 62627453
3-[(4-ethylbenzoyl)-methylamino]propanoic acid
CID 60989059
3-[(3-bromobenzoyl)-methylamino]propanoic acid
CID 60989178
N-[2-[(4-tert-butylphenyl)methyl-methylamino]-2-oxoethyl]-N-methylbenzamide
CID 43056971
3-[methyl-(4-methylsulfanylbenzoyl)amino]propanoic acid
CID 60989458
3-[[4-[(dimethylamino)methyl]benzoyl]-methylamino]propanoic acid
CID 60989210
N-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 60636554

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[benzoyl(methyl)amino]acetyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-[benzoyl(methyl)amino]acetyl]-methylamino]propanoic acid (CID 60988422) is 3-[[2-[benzoyl(methyl)amino]acetyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[benzoyl(methyl)amino]acetyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-[benzoyl(methyl)amino]acetyl]-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)CN(C)C(=O)c1ccccc1.
What is the InChIKey of 3-[[2-[benzoyl(methyl)amino]acetyl]-methylamino]propanoic acid?
The InChIKey is NPUUWDYVENXVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-15(9-8-13(18)19)12(17)10-16(2)14(20)11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,18,19).
What are the key properties of 3-[[2-[benzoyl(methyl)amino]acetyl]-methylamino]propanoic acid?
3-[[2-[benzoyl(methyl)amino]acetyl]-methylamino]propanoic acid has a molecular weight of 278.31 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[benzoyl(methyl)amino]acetyl]-methylamino]propanoic acid is sourced from PubChem (CID 60988422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).