2-[3-(3-chloro-4-methylphenyl)propanoyl-methylamino]-2-methylpropanoic acid

C15H20ClNO3 — CID 62818850

IUPAC2-[3-(3-chloro-4-methylphenyl)propanoyl-methylamino]-2-methylpropanoic acid
SMILESCc1ccc(CCC(=O)N(C)C(C)(C)C(=O)O)cc1Cl
InChIInChI=1S/C15H20ClNO3/c1-10-5-6-11(9-12(10)16)7-8-13(18)17(4)15(2,3)14(19)20/h5-6,9H,7-8H2,1-4H3,(H,19,20)
InChIKeyOERGUNLRUIEDRU-UHFFFAOYSA-N
MW297.78 g/mol
LogP2.90
Rot. Bonds5

About 2-[3-(3-chloro-4-methylphenyl)propanoyl-methylamino]-2-methylpropanoic acid

2-[3-(3-chloro-4-methylphenyl)propanoyl-methylamino]-2-methylpropanoic acid (PubChem CID 62818850) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is 2-[3-(3-chloro-4-methylphenyl)propanoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-(3-chloro-4-methylphenyl)propanoyl-methylamino]-2-methylpropanoic acid
PubChem CID62818850
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name2-[3-(3-chloro-4-methylphenyl)propanoyl-methylamino]-2-methylpropanoic acid
SMILESCc1ccc(CCC(=O)N(C)C(C)(C)C(=O)O)cc1Cl
InChIInChI=1S/C15H20ClNO3/c1-10-5-6-11(9-12(10)16)7-8-13(18)17(4)15(2,3)14(19)20/h5-6,9H,7-8H2,1-4H3,(H,19,20)
InChIKeyOERGUNLRUIEDRU-UHFFFAOYSA-N
XLogP2.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-chloro-4-methylphenyl)-N-methoxy-N-methylpropanamide
CID 55027623
2-[3-(3-bromophenyl)propanoyl-methylamino]-2-methylpropanoic acid
CID 62817750
methyl 2-[3-(3-chloro-4-methylphenyl)propanoyl-methylamino]acetate
CID 43409176
2-[3-(3-chloro-4-methylphenyl)propanoyl-propylamino]acetic acid
CID 61007519
2-[3-(3-chloro-4-methylphenyl)propanoylamino]-2-methylpentanoic acid
CID 43619035
2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoyl-methylamino]-2-methylpropanoic acid
CID 119200872
3-(3-chloro-4-methylphenyl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)propanamide
CID 115902357
2-methyl-2-[methyl-[2-(4-methylphenyl)acetyl]amino]propanoic acid
CID 55123970
3-(3-chloro-4-methylphenyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]propanamide
CID 64512552
2-[3-(2-chlorophenoxy)propanoyl-methylamino]-2-methylpropanoic acid
CID 62817927
2-methyl-2-[methyl-[3-(2-methylpyrazol-3-yl)propanoyl]amino]propanoic acid
CID 120518879
2-[3-(furan-2-yl)propanoyl-methylamino]-2-methylpropanoic acid
CID 55123873

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-4-methylphenyl)propanoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[3-(3-chloro-4-methylphenyl)propanoyl-methylamino]-2-methylpropanoic acid (CID 62818850) is 2-[3-(3-chloro-4-methylphenyl)propanoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-(3-chloro-4-methylphenyl)propanoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-(3-chloro-4-methylphenyl)propanoyl-methylamino]-2-methylpropanoic acid is Cc1ccc(CCC(=O)N(C)C(C)(C)C(=O)O)cc1Cl.
What is the InChIKey of 2-[3-(3-chloro-4-methylphenyl)propanoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is OERGUNLRUIEDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-10-5-6-11(9-12(10)16)7-8-13(18)17(4)15(2,3)14(19)20/h5-6,9H,7-8H2,1-4H3,(H,19,20).
What are the key properties of 2-[3-(3-chloro-4-methylphenyl)propanoyl-methylamino]-2-methylpropanoic acid?
2-[3-(3-chloro-4-methylphenyl)propanoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 297.78 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-4-methylphenyl)propanoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62818850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).