(2S)-3-(4-hydroxyphenyl)-2-(propanoylamino)propanoic acid

C12H15NO4 — CID 11413703

IUPAC(2S)-3-(4-hydroxyphenyl)-2-(propanoylamino)propanoic acid
SMILESCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C12H15NO4/c1-2-11(15)13-10(12(16)17)7-8-3-5-9(14)6-4-8/h3-6,10,14H,2,7H2,1H3,(H,13,15)(H,16,17)/t10-/m0/s1
InChIKeyRIUFKWHJUHBQAL-JTQLQIEISA-N
MW237.25 g/mol
LogP0.91
Rot. Bonds5

About (2S)-3-(4-hydroxyphenyl)-2-(propanoylamino)propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-(propanoylamino)propanoic acid (PubChem CID 11413703) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-(propanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-(propanoylamino)propanoic acid
PubChem CID11413703
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-(propanoylamino)propanoic acid
SMILESCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C12H15NO4/c1-2-11(15)13-10(12(16)17)7-8-3-5-9(14)6-4-8/h3-6,10,14H,2,7H2,1H3,(H,13,15)(H,16,17)/t10-/m0/s1
InChIKeyRIUFKWHJUHBQAL-JTQLQIEISA-N
XLogP0.91
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-(propanoylamino)propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-(propanoylamino)propanoic acid (CID 11413703) is (2S)-3-(4-hydroxyphenyl)-2-(propanoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-(propanoylamino)propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-(propanoylamino)propanoic acid is CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-(propanoylamino)propanoic acid?
The InChIKey is RIUFKWHJUHBQAL-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15NO4/c1-2-11(15)13-10(12(16)17)7-8-3-5-9(14)6-4-8/h3-6,10,14H,2,7H2,1H3,(H,13,15)(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-(propanoylamino)propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-(propanoylamino)propanoic acid has a molecular weight of 237.25 g/mol, XLogP of 0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-2-(propanoylamino)propanoic acid is sourced from PubChem (CID 11413703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).