2-[[2-(4-chlorophenyl)-3-methylbutanoyl]-methylamino]propanoic acid

C15H20ClNO3 — CID 62627629

IUPAC2-[[2-(4-chlorophenyl)-3-methylbutanoyl]-methylamino]propanoic acid
SMILESCC(C)C(C(=O)N(C)C(C)C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNO3/c1-9(2)13(11-5-7-12(16)8-6-11)14(18)17(4)10(3)15(19)20/h5-10,13H,1-4H3,(H,19,20)
InChIKeySKOUPHMDBQPYHM-UHFFFAOYSA-N
MW297.78 g/mol
LogP3.01
Rot. Bonds5

About 2-[[2-(4-chlorophenyl)-3-methylbutanoyl]-methylamino]propanoic acid

2-[[2-(4-chlorophenyl)-3-methylbutanoyl]-methylamino]propanoic acid (PubChem CID 62627629) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-3-methylbutanoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)-3-methylbutanoyl]-methylamino]propanoic acid
PubChem CID62627629
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name2-[[2-(4-chlorophenyl)-3-methylbutanoyl]-methylamino]propanoic acid
SMILESCC(C)C(C(=O)N(C)C(C)C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNO3/c1-9(2)13(11-5-7-12(16)8-6-11)14(18)17(4)10(3)15(19)20/h5-10,13H,1-4H3,(H,19,20)
InChIKeySKOUPHMDBQPYHM-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chlorophenyl)-N,N,3-trimethylbutanamide
CID 60653268
azane;(2R)-2-(4-chlorophenyl)-3-methylbutanoic acid
CID 70402898
2-(4-chlorophenyl)-N,N-bis(2-hydroxyethyl)-3-methylbutanamide
CID 60653667
2-(4-chlorophenyl)-3-methylbutanethioic S-acid
CID 12774585
[(1R)-1-(4-chlorophenyl)-2-hydroxyethyl]-methylcarbamic acid
CID 146585189
lithium 2-(4-chlorophenyl)-3-methylbutanoate
CID 139900387
2-(4-chlorophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-3-methylbutanamide
CID 79030912
(2S)-2-(4-chlorophenyl)-N,3-dimethyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 33184360
(2R)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-chlorophenyl)-N,3-dimethylbutanamide
CID 9406494
(2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-chlorophenyl)-N,3-dimethylbutanamide
CID 9406493
2-[methyl-[(2S)-2-phenylpropanoyl]amino]propanoic acid
CID 120686581
(2S)-2-(4-chlorophenyl)-N,3-dimethyl-N-(1,3-thiazol-2-yl)butanamide
CID 46225340

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-3-methylbutanoyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[2-(4-chlorophenyl)-3-methylbutanoyl]-methylamino]propanoic acid (CID 62627629) is 2-[[2-(4-chlorophenyl)-3-methylbutanoyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)-3-methylbutanoyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[2-(4-chlorophenyl)-3-methylbutanoyl]-methylamino]propanoic acid is CC(C)C(C(=O)N(C)C(C)C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-(4-chlorophenyl)-3-methylbutanoyl]-methylamino]propanoic acid?
The InChIKey is SKOUPHMDBQPYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-9(2)13(11-5-7-12(16)8-6-11)14(18)17(4)10(3)15(19)20/h5-10,13H,1-4H3,(H,19,20).
What are the key properties of 2-[[2-(4-chlorophenyl)-3-methylbutanoyl]-methylamino]propanoic acid?
2-[[2-(4-chlorophenyl)-3-methylbutanoyl]-methylamino]propanoic acid has a molecular weight of 297.78 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)-3-methylbutanoyl]-methylamino]propanoic acid is sourced from PubChem (CID 62627629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).