(2S)-2-amino-2-deuterio-3-phenylpropanoic acid

C9H11NO2 — CID 10702212

IUPAC(2S)-2-amino-2-deuterio-3-phenylpropanoic acid
SMILES[2H][C@](N)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1/i8D
InChIKeyCOLNVLDHVKWLRT-ZXEPEWCSSA-N
MW166.20 g/mol
LogP0.64
Rot. Bonds3

About (2S)-2-amino-2-deuterio-3-phenylpropanoic acid

(2S)-2-amino-2-deuterio-3-phenylpropanoic acid (PubChem CID 10702212) has the molecular formula C9H11NO2 and a molecular weight of 166.20 g/mol. Its IUPAC name is (2S)-2-amino-2-deuterio-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-deuterio-3-phenylpropanoic acid
PubChem CID10702212
Molecular FormulaC9H11NO2
Molecular Weight166.20 g/mol
Exact Mass166.09
IUPAC Name(2S)-2-amino-2-deuterio-3-phenylpropanoic acid
SMILES[2H][C@](N)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1/i8D
InChIKeyCOLNVLDHVKWLRT-ZXEPEWCSSA-N
XLogP0.64
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-deuterio-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-amino-2-deuterio-3-phenylpropanoic acid (CID 10702212) is (2S)-2-amino-2-deuterio-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-2-deuterio-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-amino-2-deuterio-3-phenylpropanoic acid is [2H][C@](N)(Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-2-deuterio-3-phenylpropanoic acid?
The InChIKey is COLNVLDHVKWLRT-ZXEPEWCSSA-N. The full InChI is InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1/i8D.
What are the key properties of (2S)-2-amino-2-deuterio-3-phenylpropanoic acid?
(2S)-2-amino-2-deuterio-3-phenylpropanoic acid has a molecular weight of 166.20 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-deuterio-3-phenylpropanoic acid is sourced from PubChem (CID 10702212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).