(2S)-2-amino-3-[4-(1-methylpyrrol-2-yl)phenyl]propanoic acid

C14H16N2O2 — CID 154008645

IUPAC(2S)-2-amino-3-[4-(1-methylpyrrol-2-yl)phenyl]propanoic acid
SMILESCn1cccc1-c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C14H16N2O2/c1-16-8-2-3-13(16)11-6-4-10(5-7-11)9-12(15)14(17)18/h2-8,12H,9,15H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyMCELSKNKNRITJE-LBPRGKRZSA-N
MW244.29 g/mol
LogP1.65
Rot. Bonds4

About (2S)-2-amino-3-[4-(1-methylpyrrol-2-yl)phenyl]propanoic acid

(2S)-2-amino-3-[4-(1-methylpyrrol-2-yl)phenyl]propanoic acid (PubChem CID 154008645) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(1-methylpyrrol-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-(1-methylpyrrol-2-yl)phenyl]propanoic acid
PubChem CID154008645
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name(2S)-2-amino-3-[4-(1-methylpyrrol-2-yl)phenyl]propanoic acid
SMILESCn1cccc1-c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C14H16N2O2/c1-16-8-2-3-13(16)11-6-4-10(5-7-11)9-12(15)14(17)18/h2-8,12H,9,15H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyMCELSKNKNRITJE-LBPRGKRZSA-N
XLogP1.65
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 117365060
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2-amino-3-(4-methylphenyl)propanoic acid;hydrobromide
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(2S)-2-amino-3-[4-(2,6-dimethylphenyl)phenyl]propanoic acid
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(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
acetylene;(2S)-2-amino-3-phenylpropanoic acid
CID 158164827
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(3R)-3-amino-4-(4-phenylphenyl)butan-2-one
CID 159098025
sodium;(2S)-2-amino-3-(4-methylphenyl)propanoic acid;hydroxide
CID 160538956
(2S)-2-amino-3-phenylpropanoic acid;1,1'-biphenyl
CID 67133421
(2S)-2-amino-3-(4-ethylphenyl)propanoic acid
CID 13406785

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-(1-methylpyrrol-2-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-(1-methylpyrrol-2-yl)phenyl]propanoic acid (CID 154008645) is (2S)-2-amino-3-[4-(1-methylpyrrol-2-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-(1-methylpyrrol-2-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-(1-methylpyrrol-2-yl)phenyl]propanoic acid is Cn1cccc1-c1ccc(C[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-(1-methylpyrrol-2-yl)phenyl]propanoic acid?
The InChIKey is MCELSKNKNRITJE-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-16-8-2-3-13(16)11-6-4-10(5-7-11)9-12(15)14(17)18/h2-8,12H,9,15H2,1H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-(1-methylpyrrol-2-yl)phenyl]propanoic acid?
(2S)-2-amino-3-[4-(1-methylpyrrol-2-yl)phenyl]propanoic acid has a molecular weight of 244.29 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-(1-methylpyrrol-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 154008645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).