acetic acid;(3R)-3-(2-aminophenyl)butanoic acid

C12H17NO4 — CID 67106940

IUPACacetic acid;(3R)-3-(2-aminophenyl)butanoic acid
SMILESCC(=O)O.C[C@H](CC(=O)O)c1ccccc1N
InChIInChI=1S/C10H13NO2.C2H4O2/c1-7(6-10(12)13)8-4-2-3-5-9(8)11;1-2(3)4/h2-5,7H,6,11H2,1H3,(H,12,13);1H3,(H,3,4)/t7-;/m1./s1
InChIKeyWSFZDLWRRLDAAS-OGFXRTJISA-N
MW239.27 g/mol
LogP1.94
Rot. Bonds3

About acetic acid;(3R)-3-(2-aminophenyl)butanoic acid

acetic acid;(3R)-3-(2-aminophenyl)butanoic acid (PubChem CID 67106940) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is acetic acid;(3R)-3-(2-aminophenyl)butanoic acid.

Molecular Properties

Compound Nameacetic acid;(3R)-3-(2-aminophenyl)butanoic acid
PubChem CID67106940
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Nameacetic acid;(3R)-3-(2-aminophenyl)butanoic acid
SMILESCC(=O)O.C[C@H](CC(=O)O)c1ccccc1N
InChIInChI=1S/C10H13NO2.C2H4O2/c1-7(6-10(12)13)8-4-2-3-5-9(8)11;1-2(3)4/h2-5,7H,6,11H2,1H3,(H,12,13);1H3,(H,3,4)/t7-;/m1./s1
InChIKeyWSFZDLWRRLDAAS-OGFXRTJISA-N
XLogP1.94
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(2-chlorophenyl)butanoic acid
CID 54775987
3-naphthalen-1-ylbutanoic acid
CID 43211329
CID 167634596
CID 167634596
N-[1-(2-aminophenyl)ethyl]propanamide
CID 43297760
4-(2-aminophenyl)-N-methylpentanamide
CID 143020696
3-amino-3-(3-amino-2-methylphenyl)propanoic acid
CID 55297682
3-[3-fluoro-2-(fluoromethyl)phenyl]butanoic acid
CID 84680186
2-(1-aminopropan-2-yl)aniline;dihydrochloride
CID 131857142
bis(2-aminoacetic acid);3-phenylbutanoic acid
CID 19068405
2-(1-methylsulfonylpropan-2-yl)aniline
CID 115028443
4,4-bis(2-aminophenyl)butanoic acid
CID 139607855
2-butan-2-ylaniline;4-methylbenzoic acid
CID 142993926

Frequently Asked Questions

What is the IUPAC name of acetic acid;(3R)-3-(2-aminophenyl)butanoic acid?
The IUPAC name of acetic acid;(3R)-3-(2-aminophenyl)butanoic acid (CID 67106940) is acetic acid;(3R)-3-(2-aminophenyl)butanoic acid.
What is the SMILES notation for acetic acid;(3R)-3-(2-aminophenyl)butanoic acid?
The canonical SMILES for acetic acid;(3R)-3-(2-aminophenyl)butanoic acid is CC(=O)O.C[C@H](CC(=O)O)c1ccccc1N.
What is the InChIKey of acetic acid;(3R)-3-(2-aminophenyl)butanoic acid?
The InChIKey is WSFZDLWRRLDAAS-OGFXRTJISA-N. The full InChI is InChI=1S/C10H13NO2.C2H4O2/c1-7(6-10(12)13)8-4-2-3-5-9(8)11;1-2(3)4/h2-5,7H,6,11H2,1H3,(H,12,13);1H3,(H,3,4)/t7-;/m1./s1.
What are the key properties of acetic acid;(3R)-3-(2-aminophenyl)butanoic acid?
acetic acid;(3R)-3-(2-aminophenyl)butanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.94, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(3R)-3-(2-aminophenyl)butanoic acid is sourced from PubChem (CID 67106940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).