(2S)-2-(aminomethyl)-2-benzoyl-3-hydroxybutanoic acid

C12H15NO4 — CID 174999891

IUPAC(2S)-2-(aminomethyl)-2-benzoyl-3-hydroxybutanoic acid
SMILESCC(O)[C@](CN)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C12H15NO4/c1-8(14)12(7-13,11(16)17)10(15)9-5-3-2-4-6-9/h2-6,8,14H,7,13H2,1H3,(H,16,17)/t8?,12-/m0/s1
InChIKeyLLLCGXJUOPELON-MYIOLCAUSA-N
MW237.26 g/mol
LogP0.28
Rot. Bonds5

About (2S)-2-(aminomethyl)-2-benzoyl-3-hydroxybutanoic acid

(2S)-2-(aminomethyl)-2-benzoyl-3-hydroxybutanoic acid (PubChem CID 174999891) has the molecular formula C12H15NO4 and a molecular weight of 237.26 g/mol. Its IUPAC name is (2S)-2-(aminomethyl)-2-benzoyl-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-(aminomethyl)-2-benzoyl-3-hydroxybutanoic acid
PubChem CID174999891
Molecular FormulaC12H15NO4
Molecular Weight237.26 g/mol
Exact Mass237.10
IUPAC Name(2S)-2-(aminomethyl)-2-benzoyl-3-hydroxybutanoic acid
SMILESCC(O)[C@](CN)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C12H15NO4/c1-8(14)12(7-13,11(16)17)10(15)9-5-3-2-4-6-9/h2-6,8,14H,7,13H2,1H3,(H,16,17)/t8?,12-/m0/s1
InChIKeyLLLCGXJUOPELON-MYIOLCAUSA-N
XLogP0.28
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(aminomethyl)-2-benzoyl-3-hydroxybutanoic acid?
The IUPAC name of (2S)-2-(aminomethyl)-2-benzoyl-3-hydroxybutanoic acid (CID 174999891) is (2S)-2-(aminomethyl)-2-benzoyl-3-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-(aminomethyl)-2-benzoyl-3-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-(aminomethyl)-2-benzoyl-3-hydroxybutanoic acid is CC(O)[C@](CN)(C(=O)O)C(=O)c1ccccc1.
What is the InChIKey of (2S)-2-(aminomethyl)-2-benzoyl-3-hydroxybutanoic acid?
The InChIKey is LLLCGXJUOPELON-MYIOLCAUSA-N. The full InChI is InChI=1S/C12H15NO4/c1-8(14)12(7-13,11(16)17)10(15)9-5-3-2-4-6-9/h2-6,8,14H,7,13H2,1H3,(H,16,17)/t8?,12-/m0/s1.
What are the key properties of (2S)-2-(aminomethyl)-2-benzoyl-3-hydroxybutanoic acid?
(2S)-2-(aminomethyl)-2-benzoyl-3-hydroxybutanoic acid has a molecular weight of 237.26 g/mol, XLogP of 0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(aminomethyl)-2-benzoyl-3-hydroxybutanoic acid is sourced from PubChem (CID 174999891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).