4-amino-2-benzylbutanoic acid

C11H15NO2 — CID 16679765

IUPAC4-amino-2-benzylbutanoic acid
SMILESNCCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H15NO2/c12-7-6-10(11(13)14)8-9-4-2-1-3-5-9/h1-5,10H,6-8,12H2,(H,13,14)
InChIKeyXAWSFIVAOWXDCN-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.28
Rot. Bonds5

About 4-amino-2-benzylbutanoic acid

4-amino-2-benzylbutanoic acid (PubChem CID 16679765) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 4-amino-2-benzylbutanoic acid.

Molecular Properties

Compound Name4-amino-2-benzylbutanoic acid
PubChem CID16679765
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name4-amino-2-benzylbutanoic acid
SMILESNCCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H15NO2/c12-7-6-10(11(13)14)8-9-4-2-1-3-5-9/h1-5,10H,6-8,12H2,(H,13,14)
InChIKeyXAWSFIVAOWXDCN-UHFFFAOYSA-N
XLogP1.28
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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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Related Compounds

4-amino-2-[(4-iodophenyl)methyl]butanoic acid
CID 104680959
(2R)-2-benzyl-6-phenylhexanoic acid
CID 131720158
4-amino-2-[(2,6-difluorophenyl)methyl]butanoic acid
CID 114935323
2-benzyl-3-iodopropanoic acid
CID 1542
azane;2-benzyl-3-hydroxypropanoic acid
CID 70116076
2-benzyldodecanoic acid
CID 14250629
(5S)-5,9-diamino-2-benzyl-4-oxononanoic acid
CID 14542143
(2S,7S)-7-amino-2-benzyl-6-oxo-8-phenyloctanoic acid
CID 163793587
(2R)-2-(aminomethyl)-3-(4-phenylphenyl)propanoic acid
CID 29061371
5-amino-2-[(3-hydroxyphenyl)methyl]pentanoic acid
CID 104681339
4-amino-2-[(3-bromo-4-fluorophenyl)methyl]butanoic acid
CID 104680871
4-amino-2-[(6-chloro-3-pyridinyl)methyl]butanoic acid
CID 104680894

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-benzylbutanoic acid?
The IUPAC name of 4-amino-2-benzylbutanoic acid (CID 16679765) is 4-amino-2-benzylbutanoic acid.
What is the SMILES notation for 4-amino-2-benzylbutanoic acid?
The canonical SMILES for 4-amino-2-benzylbutanoic acid is NCCC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 4-amino-2-benzylbutanoic acid?
The InChIKey is XAWSFIVAOWXDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c12-7-6-10(11(13)14)8-9-4-2-1-3-5-9/h1-5,10H,6-8,12H2,(H,13,14).
What are the key properties of 4-amino-2-benzylbutanoic acid?
4-amino-2-benzylbutanoic acid has a molecular weight of 193.25 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-benzylbutanoic acid is sourced from PubChem (CID 16679765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).