2-methyl-2-[3-(4-propoxyphenyl)propanoylamino]propanoic acid

C16H23NO4 — CID 119187557

IUPAC2-methyl-2-[3-(4-propoxyphenyl)propanoylamino]propanoic acid
SMILESCCCOc1ccc(CCC(=O)NC(C)(C)C(=O)O)cc1
InChIInChI=1S/C16H23NO4/c1-4-11-21-13-8-5-12(6-9-13)7-10-14(18)17-16(2,3)15(19)20/h5-6,8-9H,4,7,10-11H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyWLUBNOFIMPGVPO-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.39
Rot. Bonds8

About 2-methyl-2-[3-(4-propoxyphenyl)propanoylamino]propanoic acid

2-methyl-2-[3-(4-propoxyphenyl)propanoylamino]propanoic acid (PubChem CID 119187557) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-methyl-2-[3-(4-propoxyphenyl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-(4-propoxyphenyl)propanoylamino]propanoic acid
PubChem CID119187557
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2-methyl-2-[3-(4-propoxyphenyl)propanoylamino]propanoic acid
SMILESCCCOc1ccc(CCC(=O)NC(C)(C)C(=O)O)cc1
InChIInChI=1S/C16H23NO4/c1-4-11-21-13-8-5-12(6-9-13)7-10-14(18)17-16(2,3)15(19)20/h5-6,8-9H,4,7,10-11H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyWLUBNOFIMPGVPO-UHFFFAOYSA-N
XLogP2.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 104769
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N-[(2s,3r)-3-Amino-2-Hydroxy-4-(4-Methoxyphenyl)butanoyl]-L-Leucine
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N-{(2s,3r)-3-Amino-4-[4-(Benzyloxy)phenyl]-2-Hydroxybutanoyl}-L-Leucine
CID 50919282
2-acetamido-3-(4-methoxyphenyl)propanoic Acid
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Esmolol acid
CID 133620
N-Acetyl-O-benzyl-L-tyrosine
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O-benzyl-N-(carboxycarbonyl)-D-tyrosine
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(2S)-2-[[(2S,3R)-3-azaniumyl-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoyl]amino]-4-methylpentanoate
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-(4-propoxyphenyl)propanoylamino]propanoic acid?
The IUPAC name of 2-methyl-2-[3-(4-propoxyphenyl)propanoylamino]propanoic acid (CID 119187557) is 2-methyl-2-[3-(4-propoxyphenyl)propanoylamino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[3-(4-propoxyphenyl)propanoylamino]propanoic acid?
The canonical SMILES for 2-methyl-2-[3-(4-propoxyphenyl)propanoylamino]propanoic acid is CCCOc1ccc(CCC(=O)NC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-2-[3-(4-propoxyphenyl)propanoylamino]propanoic acid?
The InChIKey is WLUBNOFIMPGVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-4-11-21-13-8-5-12(6-9-13)7-10-14(18)17-16(2,3)15(19)20/h5-6,8-9H,4,7,10-11H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-methyl-2-[3-(4-propoxyphenyl)propanoylamino]propanoic acid?
2-methyl-2-[3-(4-propoxyphenyl)propanoylamino]propanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-(4-propoxyphenyl)propanoylamino]propanoic acid is sourced from PubChem (CID 119187557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).