3-[[3-(3-chlorophenyl)-2,2-dimethylpropyl]carbamoyl-methylamino]-2-methylpropanoic acid

C17H25ClN2O3 — CID 122006055

IUPAC3-[[3-(3-chlorophenyl)-2,2-dimethylpropyl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NCC(C)(C)Cc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C17H25ClN2O3/c1-12(15(21)22)10-20(4)16(23)19-11-17(2,3)9-13-6-5-7-14(18)8-13/h5-8,12H,9-11H2,1-4H3,(H,19,23)(H,21,22)
InChIKeySVKPVGBAFYAPLI-UHFFFAOYSA-N
MW340.85 g/mol
LogP3.27
Rot. Bonds7

About 3-[[3-(3-chlorophenyl)-2,2-dimethylpropyl]carbamoyl-methylamino]-2-methylpropanoic acid

3-[[3-(3-chlorophenyl)-2,2-dimethylpropyl]carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122006055) has the molecular formula C17H25ClN2O3 and a molecular weight of 340.85 g/mol. Its IUPAC name is 3-[[3-(3-chlorophenyl)-2,2-dimethylpropyl]carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[3-(3-chlorophenyl)-2,2-dimethylpropyl]carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122006055
Molecular FormulaC17H25ClN2O3
Molecular Weight340.85 g/mol
Exact Mass340.16
IUPAC Name3-[[3-(3-chlorophenyl)-2,2-dimethylpropyl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NCC(C)(C)Cc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C17H25ClN2O3/c1-12(15(21)22)10-20(4)16(23)19-11-17(2,3)9-13-6-5-7-14(18)8-13/h5-8,12H,9-11H2,1-4H3,(H,19,23)(H,21,22)
InChIKeySVKPVGBAFYAPLI-UHFFFAOYSA-N
XLogP3.27
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[[3-(3-chlorophenyl)-2,2-dimethylpropyl]carbamoyl-methylamino]-2-methylpropanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[[1-(3-chlorophenyl)cyclopropyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122003196
2-amino-N-[3-(3-chlorophenyl)-2,2-dimethylpropyl]acetamide
CID 119339868
2-methyl-3-[methyl-[(3-methylphenyl)methylcarbamoyl]amino]propanoic acid
CID 55007666
3-[2-(3-chlorophenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 112510600
3-[(3-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 55007271
3-[[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122012885
2-amino-N-[3-(3-chlorophenyl)-2,2-dimethylpropyl]pentanamide
CID 119339882
3-[(3-chlorophenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid
CID 82327708
3-[[[3-(3-chlorophenyl)-2,2-dimethylpropyl]amino]methyl]benzoic acid
CID 122031915
3-[[3-(3-chlorophenyl)cyclopentyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122017052
3-[butyl-[(3-chlorophenyl)methyl]amino]-2-methylpropanoic acid
CID 82327706
(2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid
CID 61417413

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-chlorophenyl)-2,2-dimethylpropyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[3-(3-chlorophenyl)-2,2-dimethylpropyl]carbamoyl-methylamino]-2-methylpropanoic acid (CID 122006055) is 3-[[3-(3-chlorophenyl)-2,2-dimethylpropyl]carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[3-(3-chlorophenyl)-2,2-dimethylpropyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[3-(3-chlorophenyl)-2,2-dimethylpropyl]carbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)NCC(C)(C)Cc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of 3-[[3-(3-chlorophenyl)-2,2-dimethylpropyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is SVKPVGBAFYAPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O3/c1-12(15(21)22)10-20(4)16(23)19-11-17(2,3)9-13-6-5-7-14(18)8-13/h5-8,12H,9-11H2,1-4H3,(H,19,23)(H,21,22).
What are the key properties of 3-[[3-(3-chlorophenyl)-2,2-dimethylpropyl]carbamoyl-methylamino]-2-methylpropanoic acid?
3-[[3-(3-chlorophenyl)-2,2-dimethylpropyl]carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 340.85 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-chlorophenyl)-2,2-dimethylpropyl]carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122006055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).