(2S)-2-methyl-3-[methyl-[2-(3-methylphenyl)acetyl]amino]propanoic acid

C14H19NO3 — CID 94420224

IUPAC(2S)-2-methyl-3-[methyl-[2-(3-methylphenyl)acetyl]amino]propanoic acid
SMILESCc1cccc(CC(=O)N(C)C[C@H](C)C(=O)O)c1
InChIInChI=1S/C14H19NO3/c1-10-5-4-6-12(7-10)8-13(16)15(3)9-11(2)14(17)18/h4-7,11H,8-9H2,1-3H3,(H,17,18)/t11-/m0/s1
InChIKeyFJBYQJRLPFSUQZ-NSHDSACASA-N
MW249.31 g/mol
LogP1.72
Rot. Bonds5

About (2S)-2-methyl-3-[methyl-[2-(3-methylphenyl)acetyl]amino]propanoic acid

(2S)-2-methyl-3-[methyl-[2-(3-methylphenyl)acetyl]amino]propanoic acid (PubChem CID 94420224) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (2S)-2-methyl-3-[methyl-[2-(3-methylphenyl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-3-[methyl-[2-(3-methylphenyl)acetyl]amino]propanoic acid
PubChem CID94420224
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(2S)-2-methyl-3-[methyl-[2-(3-methylphenyl)acetyl]amino]propanoic acid
SMILESCc1cccc(CC(=O)N(C)C[C@H](C)C(=O)O)c1
InChIInChI=1S/C14H19NO3/c1-10-5-4-6-12(7-10)8-13(16)15(3)9-11(2)14(17)18/h4-7,11H,8-9H2,1-3H3,(H,17,18)/t11-/m0/s1
InChIKeyFJBYQJRLPFSUQZ-NSHDSACASA-N
XLogP1.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CPA inhibitor
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3-[Hydroxy(9-phenylnonanoyl)amino]propanoic acid
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Benzeneacetic acid, 1-(3-methoxy-3-oxopropyl)-2,2-dimethylhydrazide
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2-Benzyl-3-(hydroxy-propionyl-amino)-propionic acid
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CID 44374996

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-[methyl-[2-(3-methylphenyl)acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-methyl-3-[methyl-[2-(3-methylphenyl)acetyl]amino]propanoic acid (CID 94420224) is (2S)-2-methyl-3-[methyl-[2-(3-methylphenyl)acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-methyl-3-[methyl-[2-(3-methylphenyl)acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-methyl-3-[methyl-[2-(3-methylphenyl)acetyl]amino]propanoic acid is Cc1cccc(CC(=O)N(C)C[C@H](C)C(=O)O)c1.
What is the InChIKey of (2S)-2-methyl-3-[methyl-[2-(3-methylphenyl)acetyl]amino]propanoic acid?
The InChIKey is FJBYQJRLPFSUQZ-NSHDSACASA-N. The full InChI is InChI=1S/C14H19NO3/c1-10-5-4-6-12(7-10)8-13(16)15(3)9-11(2)14(17)18/h4-7,11H,8-9H2,1-3H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-methyl-3-[methyl-[2-(3-methylphenyl)acetyl]amino]propanoic acid?
(2S)-2-methyl-3-[methyl-[2-(3-methylphenyl)acetyl]amino]propanoic acid has a molecular weight of 249.31 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-[methyl-[2-(3-methylphenyl)acetyl]amino]propanoic acid is sourced from PubChem (CID 94420224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).