3-[[1-(2,4-dimethylphenyl)cyclopentyl]methylcarbamoyl-methylamino]propanoic acid

C19H28N2O3 — CID 122015595

IUPAC3-[[1-(2,4-dimethylphenyl)cyclopentyl]methylcarbamoyl-methylamino]propanoic acid
SMILESCc1ccc(C2(CNC(=O)N(C)CCC(=O)O)CCCC2)c(C)c1
InChIInChI=1S/C19H28N2O3/c1-14-6-7-16(15(2)12-14)19(9-4-5-10-19)13-20-18(24)21(3)11-8-17(22)23/h6-7,12H,4-5,8-11,13H2,1-3H3,(H,20,24)(H,22,23)
InChIKeyPRAWTLICLAPYJY-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.23
Rot. Bonds6

About 3-[[1-(2,4-dimethylphenyl)cyclopentyl]methylcarbamoyl-methylamino]propanoic acid

3-[[1-(2,4-dimethylphenyl)cyclopentyl]methylcarbamoyl-methylamino]propanoic acid (PubChem CID 122015595) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 3-[[1-(2,4-dimethylphenyl)cyclopentyl]methylcarbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(2,4-dimethylphenyl)cyclopentyl]methylcarbamoyl-methylamino]propanoic acid
PubChem CID122015595
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name3-[[1-(2,4-dimethylphenyl)cyclopentyl]methylcarbamoyl-methylamino]propanoic acid
SMILESCc1ccc(C2(CNC(=O)N(C)CCC(=O)O)CCCC2)c(C)c1
InChIInChI=1S/C19H28N2O3/c1-14-6-7-16(15(2)12-14)19(9-4-5-10-19)13-20-18(24)21(3)11-8-17(22)23/h6-7,12H,4-5,8-11,13H2,1-3H3,(H,20,24)(H,22,23)
InChIKeyPRAWTLICLAPYJY-UHFFFAOYSA-N
XLogP3.23
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[1-(2-bromophenyl)cyclobutyl]methylcarbamoyl-methylamino]propanoic acid
CID 122015123
2-[1-(2,4-dimethylphenyl)cyclopentyl]acetic acid
CID 82082492
3-[[1-(4-methoxyphenyl)cyclobutyl]methylcarbamoyl-methylamino]propanoic acid
CID 122009760
1-[[1-(2,4-dimethylphenyl)cyclopentyl]methylcarbamoyl]piperidine-4-carboxylic acid
CID 122015594
N-[[1-(2,4-dimethylphenyl)cyclopentyl]methyl]-2-(tetrazol-1-yl)acetamide
CID 146132083
3-[(2,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid
CID 61200119
3-[[1-(2,4-difluorophenyl)cyclopentyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122010799
2-[[1-(dimethylamino)cyclopentyl]methylcarbamoyl-methylamino]acetic acid
CID 83120548
2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[[1-(2,4-dimethylphenyl)cyclopentyl]methyl]benzamide
CID 166346099
3-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]propanoic acid
CID 61195941
3-[(2-ethoxy-4-methylphenyl)methylcarbamoyl-methylamino]propanoic acid
CID 122006121
3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methyl-1-(2-methylprop-2-enyl)urea
CID 86783814

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,4-dimethylphenyl)cyclopentyl]methylcarbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[[1-(2,4-dimethylphenyl)cyclopentyl]methylcarbamoyl-methylamino]propanoic acid (CID 122015595) is 3-[[1-(2,4-dimethylphenyl)cyclopentyl]methylcarbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[1-(2,4-dimethylphenyl)cyclopentyl]methylcarbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[1-(2,4-dimethylphenyl)cyclopentyl]methylcarbamoyl-methylamino]propanoic acid is Cc1ccc(C2(CNC(=O)N(C)CCC(=O)O)CCCC2)c(C)c1.
What is the InChIKey of 3-[[1-(2,4-dimethylphenyl)cyclopentyl]methylcarbamoyl-methylamino]propanoic acid?
The InChIKey is PRAWTLICLAPYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-14-6-7-16(15(2)12-14)19(9-4-5-10-19)13-20-18(24)21(3)11-8-17(22)23/h6-7,12H,4-5,8-11,13H2,1-3H3,(H,20,24)(H,22,23).
What are the key properties of 3-[[1-(2,4-dimethylphenyl)cyclopentyl]methylcarbamoyl-methylamino]propanoic acid?
3-[[1-(2,4-dimethylphenyl)cyclopentyl]methylcarbamoyl-methylamino]propanoic acid has a molecular weight of 332.44 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,4-dimethylphenyl)cyclopentyl]methylcarbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122015595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).