3-[[(3,4-dimethylphenyl)methyl-methylcarbamoyl]amino]propanoic acid

C14H20N2O3 — CID 122018759

IUPAC3-[[(3,4-dimethylphenyl)methyl-methylcarbamoyl]amino]propanoic acid
SMILESCc1ccc(CN(C)C(=O)NCCC(=O)O)cc1C
InChIInChI=1S/C14H20N2O3/c1-10-4-5-12(8-11(10)2)9-16(3)14(19)15-7-6-13(17)18/h4-5,8H,6-7,9H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyAJIKIUPWERHNEW-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.92
Rot. Bonds5

About 3-[[(3,4-dimethylphenyl)methyl-methylcarbamoyl]amino]propanoic acid

3-[[(3,4-dimethylphenyl)methyl-methylcarbamoyl]amino]propanoic acid (PubChem CID 122018759) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-[[(3,4-dimethylphenyl)methyl-methylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(3,4-dimethylphenyl)methyl-methylcarbamoyl]amino]propanoic acid
PubChem CID122018759
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3-[[(3,4-dimethylphenyl)methyl-methylcarbamoyl]amino]propanoic acid
SMILESCc1ccc(CN(C)C(=O)NCCC(=O)O)cc1C
InChIInChI=1S/C14H20N2O3/c1-10-4-5-12(8-11(10)2)9-16(3)14(19)15-7-6-13(17)18/h4-5,8H,6-7,9H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyAJIKIUPWERHNEW-UHFFFAOYSA-N
XLogP1.92
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(3,4-difluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 122019411
4-[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]butanoic acid
CID 122021758
3-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]propanoic acid
CID 61424514
3-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]amino]propanoic acid
CID 122019413
4-[[benzyl(methyl)carbamoyl]amino]butanoic acid
CID 28511357
5-[(3,4-dimethylphenyl)methyl-methylamino]-4-hydroxypentanoic acid
CID 115122727
3-[[4-[[(3,4-dimethylphenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid
CID 20770309
4-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 61196988
N-[(3,4-dimethylphenyl)methyl]-N-methyl-2-oxoacetamide
CID 115166333
3-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 61414586
3-[[(5-bromo-2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 122019134
1-[(3,4-dimethylphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 115181912

Frequently Asked Questions

What is the IUPAC name of 3-[[(3,4-dimethylphenyl)methyl-methylcarbamoyl]amino]propanoic acid?
The IUPAC name of 3-[[(3,4-dimethylphenyl)methyl-methylcarbamoyl]amino]propanoic acid (CID 122018759) is 3-[[(3,4-dimethylphenyl)methyl-methylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(3,4-dimethylphenyl)methyl-methylcarbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(3,4-dimethylphenyl)methyl-methylcarbamoyl]amino]propanoic acid is Cc1ccc(CN(C)C(=O)NCCC(=O)O)cc1C.
What is the InChIKey of 3-[[(3,4-dimethylphenyl)methyl-methylcarbamoyl]amino]propanoic acid?
The InChIKey is AJIKIUPWERHNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-10-4-5-12(8-11(10)2)9-16(3)14(19)15-7-6-13(17)18/h4-5,8H,6-7,9H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 3-[[(3,4-dimethylphenyl)methyl-methylcarbamoyl]amino]propanoic acid?
3-[[(3,4-dimethylphenyl)methyl-methylcarbamoyl]amino]propanoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3,4-dimethylphenyl)methyl-methylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 122018759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).