3-[carbamoyl-[(3,4-dichlorophenyl)methyl]amino]propanoic acid

C11H12Cl2N2O3 — CID 6451628

IUPAC3-[carbamoyl-[(3,4-dichlorophenyl)methyl]amino]propanoic acid
SMILESNC(=O)N(CCC(=O)O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H12Cl2N2O3/c12-8-2-1-7(5-9(8)13)6-15(11(14)18)4-3-10(16)17/h1-2,5H,3-4,6H2,(H2,14,18)(H,16,17)
InChIKeyDABUPPMBUHWBNA-UHFFFAOYSA-N
MW291.13 g/mol
LogP2.35
Rot. Bonds5

About 3-[carbamoyl-[(3,4-dichlorophenyl)methyl]amino]propanoic acid

3-[carbamoyl-[(3,4-dichlorophenyl)methyl]amino]propanoic acid (PubChem CID 6451628) has the molecular formula C11H12Cl2N2O3 and a molecular weight of 291.13 g/mol. Its IUPAC name is 3-[carbamoyl-[(3,4-dichlorophenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[carbamoyl-[(3,4-dichlorophenyl)methyl]amino]propanoic acid
PubChem CID6451628
Molecular FormulaC11H12Cl2N2O3
Molecular Weight291.13 g/mol
Exact Mass290.02
IUPAC Name3-[carbamoyl-[(3,4-dichlorophenyl)methyl]amino]propanoic acid
SMILESNC(=O)N(CCC(=O)O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H12Cl2N2O3/c12-8-2-1-7(5-9(8)13)6-15(11(14)18)4-3-10(16)17/h1-2,5H,3-4,6H2,(H2,14,18)(H,16,17)
InChIKeyDABUPPMBUHWBNA-UHFFFAOYSA-N
XLogP2.35
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.13
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[carbamoyl-[(3,4-dichlorophenyl)methyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[carbamoyl-[(3,4-dichlorophenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[carbamoyl-[(3,4-dichlorophenyl)methyl]amino]propanoic acid (CID 6451628) is 3-[carbamoyl-[(3,4-dichlorophenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[carbamoyl-[(3,4-dichlorophenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[carbamoyl-[(3,4-dichlorophenyl)methyl]amino]propanoic acid is NC(=O)N(CCC(=O)O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[carbamoyl-[(3,4-dichlorophenyl)methyl]amino]propanoic acid?
The InChIKey is DABUPPMBUHWBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2O3/c12-8-2-1-7(5-9(8)13)6-15(11(14)18)4-3-10(16)17/h1-2,5H,3-4,6H2,(H2,14,18)(H,16,17).
What are the key properties of 3-[carbamoyl-[(3,4-dichlorophenyl)methyl]amino]propanoic acid?
3-[carbamoyl-[(3,4-dichlorophenyl)methyl]amino]propanoic acid has a molecular weight of 291.13 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[carbamoyl-[(3,4-dichlorophenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 6451628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).