3-amino-2-benzylbutanoic acid

C11H15NO2 — CID 541835

IUPAC3-amino-2-benzylbutanoic acid
SMILESCC(N)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H15NO2/c1-8(12)10(11(13)14)7-9-5-3-2-4-6-9/h2-6,8,10H,7,12H2,1H3,(H,13,14)
InChIKeyMPZATBABDVMQAB-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.28
Rot. Bonds4

About 3-amino-2-benzylbutanoic acid

3-amino-2-benzylbutanoic acid (PubChem CID 541835) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 3-amino-2-benzylbutanoic acid.

Molecular Properties

Compound Name3-amino-2-benzylbutanoic acid
PubChem CID541835
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name3-amino-2-benzylbutanoic acid
SMILESCC(N)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H15NO2/c1-8(12)10(11(13)14)7-9-5-3-2-4-6-9/h2-6,8,10H,7,12H2,1H3,(H,13,14)
InChIKeyMPZATBABDVMQAB-UHFFFAOYSA-N
XLogP1.28
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-benzylbutanoic acid?
The IUPAC name of 3-amino-2-benzylbutanoic acid (CID 541835) is 3-amino-2-benzylbutanoic acid.
What is the SMILES notation for 3-amino-2-benzylbutanoic acid?
The canonical SMILES for 3-amino-2-benzylbutanoic acid is CC(N)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 3-amino-2-benzylbutanoic acid?
The InChIKey is MPZATBABDVMQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-8(12)10(11(13)14)7-9-5-3-2-4-6-9/h2-6,8,10H,7,12H2,1H3,(H,13,14).
What are the key properties of 3-amino-2-benzylbutanoic acid?
3-amino-2-benzylbutanoic acid has a molecular weight of 193.25 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-benzylbutanoic acid is sourced from PubChem (CID 541835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).