2-(3-azidopropylamino)-2-(4-methylsulfanylphenyl)propanoic acid

C13H18N4O2S — CID 66190491

IUPAC2-(3-azidopropylamino)-2-(4-methylsulfanylphenyl)propanoic acid
SMILESCSc1ccc(C(C)(NCCCN=[N+]=[N-])C(=O)O)cc1
InChIInChI=1S/C13H18N4O2S/c1-13(12(18)19,15-8-3-9-16-17-14)10-4-6-11(20-2)7-5-10/h4-7,15H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyFORKEMRYHZZVJY-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.00
Rot. Bonds8

About 2-(3-azidopropylamino)-2-(4-methylsulfanylphenyl)propanoic acid

2-(3-azidopropylamino)-2-(4-methylsulfanylphenyl)propanoic acid (PubChem CID 66190491) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-(3-azidopropylamino)-2-(4-methylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(3-azidopropylamino)-2-(4-methylsulfanylphenyl)propanoic acid
PubChem CID66190491
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name2-(3-azidopropylamino)-2-(4-methylsulfanylphenyl)propanoic acid
SMILESCSc1ccc(C(C)(NCCCN=[N+]=[N-])C(=O)O)cc1
InChIInChI=1S/C13H18N4O2S/c1-13(12(18)19,15-8-3-9-16-17-14)10-4-6-11(20-2)7-5-10/h4-7,15H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyFORKEMRYHZZVJY-UHFFFAOYSA-N
XLogP3.00
TPSA98.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2-azidoethylamino)-2-(4-methylsulfanylphenyl)propanoate
CID 66191230
2-(3-azidopropylamino)-2-(2,5-dimethylphenyl)propanoic acid
CID 66190091
2-(3-azidopropylamino)-2-(4-iodophenyl)propanamide
CID 114083108
2-(3-azidopropylamino)-2-(2-chloro-4-fluorophenyl)propanoic acid
CID 66190477
2-(3-azidopropylamino)-2-(2,4-dichlorophenyl)propanoic acid
CID 66191278
ethyl 2-(3-azidopropylamino)-2-(4-chlorophenyl)propanoate
CID 66188930
4-azido-N-(4-methylsulfanylphenyl)butanamide
CID 42611968
2-(3-azidopropylamino)-2-(4-hydroxy-3-methoxyphenyl)propanamide
CID 66165562
2-(2-azidoethylamino)-2-(2,4-difluorophenyl)propanoic acid
CID 66190200
2-(3-azidopropylamino)-2-(5-fluoro-2-pyridinyl)propanamide
CID 83119646
2-(cycloheptylamino)-2-(4-methylsulfanylphenyl)propanoic acid
CID 60997964
2-(2-azidoethylamino)-2-(2-bromophenyl)propanoic acid
CID 66189213

Frequently Asked Questions

What is the IUPAC name of 2-(3-azidopropylamino)-2-(4-methylsulfanylphenyl)propanoic acid?
The IUPAC name of 2-(3-azidopropylamino)-2-(4-methylsulfanylphenyl)propanoic acid (CID 66190491) is 2-(3-azidopropylamino)-2-(4-methylsulfanylphenyl)propanoic acid.
What is the SMILES notation for 2-(3-azidopropylamino)-2-(4-methylsulfanylphenyl)propanoic acid?
The canonical SMILES for 2-(3-azidopropylamino)-2-(4-methylsulfanylphenyl)propanoic acid is CSc1ccc(C(C)(NCCCN=[N+]=[N-])C(=O)O)cc1.
What is the InChIKey of 2-(3-azidopropylamino)-2-(4-methylsulfanylphenyl)propanoic acid?
The InChIKey is FORKEMRYHZZVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-13(12(18)19,15-8-3-9-16-17-14)10-4-6-11(20-2)7-5-10/h4-7,15H,3,8-9H2,1-2H3,(H,18,19).
What are the key properties of 2-(3-azidopropylamino)-2-(4-methylsulfanylphenyl)propanoic acid?
2-(3-azidopropylamino)-2-(4-methylsulfanylphenyl)propanoic acid has a molecular weight of 294.38 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azidopropylamino)-2-(4-methylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 66190491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).