(2S)-2-amino-N-(4-iodo-2-methylphenyl)-4-phenylbutanamide

C17H19IN2O — CID 104983994

IUPAC(2S)-2-amino-N-(4-iodo-2-methylphenyl)-4-phenylbutanamide
SMILESCc1cc(I)ccc1NC(=O)[C@@H](N)CCc1ccccc1
InChIInChI=1S/C17H19IN2O/c1-12-11-14(18)8-10-16(12)20-17(21)15(19)9-7-13-5-3-2-4-6-13/h2-6,8,10-11,15H,7,9,19H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyPXIYPNUOOPYZJX-HNNXBMFYSA-N
MW394.26 g/mol
LogP3.50
Rot. Bonds5

About (2S)-2-amino-N-(4-iodo-2-methylphenyl)-4-phenylbutanamide

(2S)-2-amino-N-(4-iodo-2-methylphenyl)-4-phenylbutanamide (PubChem CID 104983994) has the molecular formula C17H19IN2O and a molecular weight of 394.26 g/mol. Its IUPAC name is (2S)-2-amino-N-(4-iodo-2-methylphenyl)-4-phenylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(4-iodo-2-methylphenyl)-4-phenylbutanamide
PubChem CID104983994
Molecular FormulaC17H19IN2O
Molecular Weight394.26 g/mol
Exact Mass394.05
IUPAC Name(2S)-2-amino-N-(4-iodo-2-methylphenyl)-4-phenylbutanamide
SMILESCc1cc(I)ccc1NC(=O)[C@@H](N)CCc1ccccc1
InChIInChI=1S/C17H19IN2O/c1-12-11-14(18)8-10-16(12)20-17(21)15(19)9-7-13-5-3-2-4-6-13/h2-6,8,10-11,15H,7,9,19H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyPXIYPNUOOPYZJX-HNNXBMFYSA-N
XLogP3.50
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 53.50
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

2-amino-N-(4-iodo-2-methylphenyl)-3-phenylpropanamide
CID 43708097
1-(4-iodo-2-methylphenyl)-3-(2-phenylethyl)urea
CID 47186088
2-amino-N-(4-iodo-2-methylphenyl)butanediamide;hydrochloride
CID 119955707
(2S)-2-amino-N-(4-hydroxy-2-methylphenyl)-3-phenylpropanamide
CID 78995809
benzyl (3S)-3-amino-4-(5-iodo-2-methylanilino)-4-oxobutanoate
CID 114275002
4-iodo-2-methyl-N-(4-phenylbutan-2-yl)aniline
CID 43717102
(2S)-2-amino-N-(3-fluoro-2-methylphenyl)-4-phenylbutanamide
CID 104984259
2-amino-N-(2-chlorophenyl)-4-phenylbutanamide
CID 114924914
N-(4-iodo-2-methylphenyl)-2-methylbutanamide
CID 46511135
(2R)-2-amino-N-(4-chloro-3-methylphenyl)-4-phenylbutanamide
CID 21341484
2-amino-N-(2-bromo-4-chlorophenyl)-4-phenylbutanamide
CID 114929090
2-(aminomethyl)-N-(4-iodo-2-methylphenyl)-4,4-dimethylpentanamide
CID 107471361

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(4-iodo-2-methylphenyl)-4-phenylbutanamide?
The IUPAC name of (2S)-2-amino-N-(4-iodo-2-methylphenyl)-4-phenylbutanamide (CID 104983994) is (2S)-2-amino-N-(4-iodo-2-methylphenyl)-4-phenylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(4-iodo-2-methylphenyl)-4-phenylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(4-iodo-2-methylphenyl)-4-phenylbutanamide is Cc1cc(I)ccc1NC(=O)[C@@H](N)CCc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-(4-iodo-2-methylphenyl)-4-phenylbutanamide?
The InChIKey is PXIYPNUOOPYZJX-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19IN2O/c1-12-11-14(18)8-10-16(12)20-17(21)15(19)9-7-13-5-3-2-4-6-13/h2-6,8,10-11,15H,7,9,19H2,1H3,(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-N-(4-iodo-2-methylphenyl)-4-phenylbutanamide?
(2S)-2-amino-N-(4-iodo-2-methylphenyl)-4-phenylbutanamide has a molecular weight of 394.26 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(4-iodo-2-methylphenyl)-4-phenylbutanamide is sourced from PubChem (CID 104983994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).