(2S)-3-(4-acetamidophenyl)-2-aminopropanoic acid

C11H14N2O3 — CID 20640316

IUPAC(2S)-3-(4-acetamidophenyl)-2-aminopropanoic acid
SMILESCC(=O)Nc1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C11H14N2O3/c1-7(14)13-9-4-2-8(3-5-9)6-10(12)11(15)16/h2-5,10H,6,12H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKeyYAYQQGFBTYYMMH-JTQLQIEISA-N
MW222.24 g/mol
LogP0.60
Rot. Bonds4

About (2S)-3-(4-acetamidophenyl)-2-aminopropanoic acid

(2S)-3-(4-acetamidophenyl)-2-aminopropanoic acid (PubChem CID 20640316) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is (2S)-3-(4-acetamidophenyl)-2-aminopropanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-acetamidophenyl)-2-aminopropanoic acid
PubChem CID20640316
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name(2S)-3-(4-acetamidophenyl)-2-aminopropanoic acid
SMILESCC(=O)Nc1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C11H14N2O3/c1-7(14)13-9-4-2-8(3-5-9)6-10(12)11(15)16/h2-5,10H,6,12H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKeyYAYQQGFBTYYMMH-JTQLQIEISA-N
XLogP0.60
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-acetamidophenyl)-2-aminopropanoic acid?
The IUPAC name of (2S)-3-(4-acetamidophenyl)-2-aminopropanoic acid (CID 20640316) is (2S)-3-(4-acetamidophenyl)-2-aminopropanoic acid.
What is the SMILES notation for (2S)-3-(4-acetamidophenyl)-2-aminopropanoic acid?
The canonical SMILES for (2S)-3-(4-acetamidophenyl)-2-aminopropanoic acid is CC(=O)Nc1ccc(C[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-3-(4-acetamidophenyl)-2-aminopropanoic acid?
The InChIKey is YAYQQGFBTYYMMH-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14N2O3/c1-7(14)13-9-4-2-8(3-5-9)6-10(12)11(15)16/h2-5,10H,6,12H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-3-(4-acetamidophenyl)-2-aminopropanoic acid?
(2S)-3-(4-acetamidophenyl)-2-aminopropanoic acid has a molecular weight of 222.24 g/mol, XLogP of 0.60, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-acetamidophenyl)-2-aminopropanoic acid is sourced from PubChem (CID 20640316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).