2-amino-3-[3-(5-iodopentylsulfonylamino)phenyl]propanoic acid

C14H21IN2O4S — CID 155319657

IUPAC2-amino-3-[3-(5-iodopentylsulfonylamino)phenyl]propanoic acid
SMILESNC(Cc1cccc(NS(=O)(=O)CCCCCI)c1)C(=O)O
InChIInChI=1S/C14H21IN2O4S/c15-7-2-1-3-8-22(20,21)17-12-6-4-5-11(9-12)10-13(16)14(18)19/h4-6,9,13,17H,1-3,7-8,10,16H2,(H,18,19)
InChIKeyGGLZYSIFCVYLGI-UHFFFAOYSA-N
MW440.30 g/mol
LogP1.99
Rot. Bonds10

About 2-amino-3-[3-(5-iodopentylsulfonylamino)phenyl]propanoic acid

2-amino-3-[3-(5-iodopentylsulfonylamino)phenyl]propanoic acid (PubChem CID 155319657) has the molecular formula C14H21IN2O4S and a molecular weight of 440.30 g/mol. Its IUPAC name is 2-amino-3-[3-(5-iodopentylsulfonylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[3-(5-iodopentylsulfonylamino)phenyl]propanoic acid
PubChem CID155319657
Molecular FormulaC14H21IN2O4S
Molecular Weight440.30 g/mol
Exact Mass440.03
IUPAC Name2-amino-3-[3-(5-iodopentylsulfonylamino)phenyl]propanoic acid
SMILESNC(Cc1cccc(NS(=O)(=O)CCCCCI)c1)C(=O)O
InChIInChI=1S/C14H21IN2O4S/c15-7-2-1-3-8-22(20,21)17-12-6-4-5-11(9-12)10-13(16)14(18)19/h4-6,9,13,17H,1-3,7-8,10,16H2,(H,18,19)
InChIKeyGGLZYSIFCVYLGI-UHFFFAOYSA-N
XLogP1.99
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.30
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-(5-iodopentylsulfonylamino)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[3-(5-iodopentylsulfonylamino)phenyl]propanoic acid (CID 155319657) is 2-amino-3-[3-(5-iodopentylsulfonylamino)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[3-(5-iodopentylsulfonylamino)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[3-(5-iodopentylsulfonylamino)phenyl]propanoic acid is NC(Cc1cccc(NS(=O)(=O)CCCCCI)c1)C(=O)O.
What is the InChIKey of 2-amino-3-[3-(5-iodopentylsulfonylamino)phenyl]propanoic acid?
The InChIKey is GGLZYSIFCVYLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21IN2O4S/c15-7-2-1-3-8-22(20,21)17-12-6-4-5-11(9-12)10-13(16)14(18)19/h4-6,9,13,17H,1-3,7-8,10,16H2,(H,18,19).
What are the key properties of 2-amino-3-[3-(5-iodopentylsulfonylamino)phenyl]propanoic acid?
2-amino-3-[3-(5-iodopentylsulfonylamino)phenyl]propanoic acid has a molecular weight of 440.30 g/mol, XLogP of 1.99, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-(5-iodopentylsulfonylamino)phenyl]propanoic acid is sourced from PubChem (CID 155319657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).