4-amino-2-phenylbutanoic acid

C10H13NO2 — CID 25685

IUPAC4-amino-2-phenylbutanoic acid
SMILESNCCC(C(=O)O)c1ccccc1
InChIInChI=1S/C10H13NO2/c11-7-6-9(10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)
InChIKeyYBRIOADNXHWOSW-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.20
Rot. Bonds4

About 4-amino-2-phenylbutanoic acid

4-amino-2-phenylbutanoic acid (PubChem CID 25685) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 4-amino-2-phenylbutanoic acid.

Molecular Properties

Compound Name4-amino-2-phenylbutanoic acid
PubChem CID25685
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name4-amino-2-phenylbutanoic acid
SMILESNCCC(C(=O)O)c1ccccc1
InChIInChI=1S/C10H13NO2/c11-7-6-9(10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)
InChIKeyYBRIOADNXHWOSW-UHFFFAOYSA-N
XLogP1.20
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-phenylbutanoic acid?
The IUPAC name of 4-amino-2-phenylbutanoic acid (CID 25685) is 4-amino-2-phenylbutanoic acid.
What is the SMILES notation for 4-amino-2-phenylbutanoic acid?
The canonical SMILES for 4-amino-2-phenylbutanoic acid is NCCC(C(=O)O)c1ccccc1.
What is the InChIKey of 4-amino-2-phenylbutanoic acid?
The InChIKey is YBRIOADNXHWOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c11-7-6-9(10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13).
What are the key properties of 4-amino-2-phenylbutanoic acid?
4-amino-2-phenylbutanoic acid has a molecular weight of 179.22 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-phenylbutanoic acid is sourced from PubChem (CID 25685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).