(2S)-3-[3-(2,4-dimethylphenyl)propanoyl-methylamino]-2-methylpropanoic acid

C16H23NO3 — CID 97324500

IUPAC(2S)-3-[3-(2,4-dimethylphenyl)propanoyl-methylamino]-2-methylpropanoic acid
SMILESCc1ccc(CCC(=O)N(C)C[C@H](C)C(=O)O)c(C)c1
InChIInChI=1S/C16H23NO3/c1-11-5-6-14(12(2)9-11)7-8-15(18)17(4)10-13(3)16(19)20/h5-6,9,13H,7-8,10H2,1-4H3,(H,19,20)/t13-/m0/s1
InChIKeyZSWVJCAYVJZFSE-ZDUSSCGKSA-N
MW277.36 g/mol
LogP2.42
Rot. Bonds6

About (2S)-3-[3-(2,4-dimethylphenyl)propanoyl-methylamino]-2-methylpropanoic acid

(2S)-3-[3-(2,4-dimethylphenyl)propanoyl-methylamino]-2-methylpropanoic acid (PubChem CID 97324500) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (2S)-3-[3-(2,4-dimethylphenyl)propanoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-(2,4-dimethylphenyl)propanoyl-methylamino]-2-methylpropanoic acid
PubChem CID97324500
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(2S)-3-[3-(2,4-dimethylphenyl)propanoyl-methylamino]-2-methylpropanoic acid
SMILESCc1ccc(CCC(=O)N(C)C[C@H](C)C(=O)O)c(C)c1
InChIInChI=1S/C16H23NO3/c1-11-5-6-14(12(2)9-11)7-8-15(18)17(4)10-13(3)16(19)20/h5-6,9,13H,7-8,10H2,1-4H3,(H,19,20)/t13-/m0/s1
InChIKeyZSWVJCAYVJZFSE-ZDUSSCGKSA-N
XLogP2.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-amino-2-methylpropyl)-3-(2,4-dimethylphenyl)-N-methylpropanamide
CID 115272486
2-[3-(2,4-dimethylphenyl)propanoyl-methylamino]propanoic acid
CID 119209194
3-(2,4-dimethylphenyl)-N-(3-hydroxybutyl)-N-methylpropanamide
CID 111695476
(2R)-3-(2,4-dimethylphenyl)-2-methylpropanoic acid
CID 96752041
3-(2,4-dimethylphenyl)propanoic acid
CID 3870217
3-[3-(2,5-dimethoxyphenyl)propanoyl-methylamino]-2-methylpropanoic acid
CID 119228673
3-(2,4-dimethylphenyl)-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylpropanamide
CID 111695243
4-(2,4-dimethylphenyl)-2-oxobutanoic acid
CID 57302764
3-[3-(4-tert-butylphenyl)propanoyl-methylamino]-2-methylpropanoic acid
CID 119228484
2-methyl-3-[methyl-[3-[2-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid
CID 119228746
6-(2,4-dimethylphenyl)-2-methylhexan-3-one
CID 83928031
2-(2,4-dimethylphenyl)ethyl-methylcarbamic acid
CID 115171227

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-(2,4-dimethylphenyl)propanoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[3-(2,4-dimethylphenyl)propanoyl-methylamino]-2-methylpropanoic acid (CID 97324500) is (2S)-3-[3-(2,4-dimethylphenyl)propanoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[3-(2,4-dimethylphenyl)propanoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[3-(2,4-dimethylphenyl)propanoyl-methylamino]-2-methylpropanoic acid is Cc1ccc(CCC(=O)N(C)C[C@H](C)C(=O)O)c(C)c1.
What is the InChIKey of (2S)-3-[3-(2,4-dimethylphenyl)propanoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is ZSWVJCAYVJZFSE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11-5-6-14(12(2)9-11)7-8-15(18)17(4)10-13(3)16(19)20/h5-6,9,13H,7-8,10H2,1-4H3,(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-3-[3-(2,4-dimethylphenyl)propanoyl-methylamino]-2-methylpropanoic acid?
(2S)-3-[3-(2,4-dimethylphenyl)propanoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-(2,4-dimethylphenyl)propanoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 97324500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).