(3S)-3-(benzylamino)-3-(4-iodophenyl)propanoic acid

C16H16INO2 — CID 69226862

IUPAC(3S)-3-(benzylamino)-3-(4-iodophenyl)propanoic acid
SMILESO=C(O)C[C@H](NCc1ccccc1)c1ccc(I)cc1
InChIInChI=1S/C16H16INO2/c17-14-8-6-13(7-9-14)15(10-16(19)20)18-11-12-4-2-1-3-5-12/h1-9,15,18H,10-11H2,(H,19,20)/t15-/m0/s1
InChIKeyAZZHVILCKFXWPL-HNNXBMFYSA-N
MW381.21 g/mol
LogP3.60
Rot. Bonds6

About (3S)-3-(benzylamino)-3-(4-iodophenyl)propanoic acid

(3S)-3-(benzylamino)-3-(4-iodophenyl)propanoic acid (PubChem CID 69226862) has the molecular formula C16H16INO2 and a molecular weight of 381.21 g/mol. Its IUPAC name is (3S)-3-(benzylamino)-3-(4-iodophenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-(benzylamino)-3-(4-iodophenyl)propanoic acid
PubChem CID69226862
Molecular FormulaC16H16INO2
Molecular Weight381.21 g/mol
Exact Mass381.02
IUPAC Name(3S)-3-(benzylamino)-3-(4-iodophenyl)propanoic acid
SMILESO=C(O)C[C@H](NCc1ccccc1)c1ccc(I)cc1
InChIInChI=1S/C16H16INO2/c17-14-8-6-13(7-9-14)15(10-16(19)20)18-11-12-4-2-1-3-5-12/h1-9,15,18H,10-11H2,(H,19,20)/t15-/m0/s1
InChIKeyAZZHVILCKFXWPL-HNNXBMFYSA-N
XLogP3.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.21
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(benzylamino)-3-phenylpropanoic acid
CID 753607
3-(benzylamino)-3-(4-fluorophenyl)propanoic acid
CID 23067143
ethyl 3-(benzylamino)-3-(4-iodophenyl)propanoate
CID 23067193
benzyl (3R)-3-(benzylamino)-3-phenylpropanoate
CID 101135571
(3R)-3-[(3-bromophenyl)methylamino]-3-(4-methylphenyl)propanoic acid
CID 97342516
butyl 3-(benzylamino)-3-phenylpropanoate
CID 69218913
benzyl 3-(benzylamino)-3-(4-methylsulfonyloxyphenyl)propanoate
CID 87297128
3-(2-aminoethylamino)-3-phenylpropanoic acid
CID 145335697
(3R,4R)-3-(benzylamino)-4-hydroxypentanoic acid
CID 141366612
(3S)-3-phenyl-3-(propylamino)propanoic acid
CID 66918405
3-[(4-methylphenyl)methylamino]-3-phenylpropanamide
CID 22386201
2-(benzylamino)-2-(4-chlorophenyl)ethanol
CID 61046547

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(benzylamino)-3-(4-iodophenyl)propanoic acid?
The IUPAC name of (3S)-3-(benzylamino)-3-(4-iodophenyl)propanoic acid (CID 69226862) is (3S)-3-(benzylamino)-3-(4-iodophenyl)propanoic acid.
What is the SMILES notation for (3S)-3-(benzylamino)-3-(4-iodophenyl)propanoic acid?
The canonical SMILES for (3S)-3-(benzylamino)-3-(4-iodophenyl)propanoic acid is O=C(O)C[C@H](NCc1ccccc1)c1ccc(I)cc1.
What is the InChIKey of (3S)-3-(benzylamino)-3-(4-iodophenyl)propanoic acid?
The InChIKey is AZZHVILCKFXWPL-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16INO2/c17-14-8-6-13(7-9-14)15(10-16(19)20)18-11-12-4-2-1-3-5-12/h1-9,15,18H,10-11H2,(H,19,20)/t15-/m0/s1.
What are the key properties of (3S)-3-(benzylamino)-3-(4-iodophenyl)propanoic acid?
(3S)-3-(benzylamino)-3-(4-iodophenyl)propanoic acid has a molecular weight of 381.21 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(benzylamino)-3-(4-iodophenyl)propanoic acid is sourced from PubChem (CID 69226862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).