2-amino-3-[4-(5-iodopentylsulfonylamino)phenyl]propanoic acid

C14H21IN2O4S — CID 155319696

IUPAC2-amino-3-[4-(5-iodopentylsulfonylamino)phenyl]propanoic acid
SMILESNC(Cc1ccc(NS(=O)(=O)CCCCCI)cc1)C(=O)O
InChIInChI=1S/C14H21IN2O4S/c15-8-2-1-3-9-22(20,21)17-12-6-4-11(5-7-12)10-13(16)14(18)19/h4-7,13,17H,1-3,8-10,16H2,(H,18,19)
InChIKeyXTFGPEZPIGUDOU-UHFFFAOYSA-N
MW440.30 g/mol
LogP1.99
Rot. Bonds10

About 2-amino-3-[4-(5-iodopentylsulfonylamino)phenyl]propanoic acid

2-amino-3-[4-(5-iodopentylsulfonylamino)phenyl]propanoic acid (PubChem CID 155319696) has the molecular formula C14H21IN2O4S and a molecular weight of 440.30 g/mol. Its IUPAC name is 2-amino-3-[4-(5-iodopentylsulfonylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-(5-iodopentylsulfonylamino)phenyl]propanoic acid
PubChem CID155319696
Molecular FormulaC14H21IN2O4S
Molecular Weight440.30 g/mol
Exact Mass440.03
IUPAC Name2-amino-3-[4-(5-iodopentylsulfonylamino)phenyl]propanoic acid
SMILESNC(Cc1ccc(NS(=O)(=O)CCCCCI)cc1)C(=O)O
InChIInChI=1S/C14H21IN2O4S/c15-8-2-1-3-9-22(20,21)17-12-6-4-11(5-7-12)10-13(16)14(18)19/h4-7,13,17H,1-3,8-10,16H2,(H,18,19)
InChIKeyXTFGPEZPIGUDOU-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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Related Compounds

2-amino-3-[3-(5-iodopentylsulfonylamino)phenyl]propanoic acid
CID 155319657
2-amino-3-[4-(5-iodopentanoylamino)phenyl]propanoic acid
CID 155319756
(2S)-2-amino-3-[4-(ethenylsulfonylamino)phenyl]propanoic acid;hydrochloride
CID 169449565
[4-[(2S)-2-amino-3-oxobutyl]phenyl]carbamic acid;uranium
CID 157140877
(2S)-2-amino-3-[4-[(2-amino-3-sulfanylpropanoyl)amino]phenyl]propanoic acid
CID 88968357
(2S)-2-amino-3-[4-(hydroxycarbamoylamino)phenyl]propanoic acid
CID 87167092
(2S)-2-amino-3-[4-(phenylcarbamoylamino)phenyl]propanoic acid
CID 130323270
2-amino-3-[4-(ethylamino)phenyl]propanoic acid;dihydrochloride
CID 22603322
2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfuric acid;hydrofluoride
CID 175411627
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(5-iodopentylsulfonylamino)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-(5-iodopentylsulfonylamino)phenyl]propanoic acid (CID 155319696) is 2-amino-3-[4-(5-iodopentylsulfonylamino)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-(5-iodopentylsulfonylamino)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-(5-iodopentylsulfonylamino)phenyl]propanoic acid is NC(Cc1ccc(NS(=O)(=O)CCCCCI)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-[4-(5-iodopentylsulfonylamino)phenyl]propanoic acid?
The InChIKey is XTFGPEZPIGUDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21IN2O4S/c15-8-2-1-3-9-22(20,21)17-12-6-4-11(5-7-12)10-13(16)14(18)19/h4-7,13,17H,1-3,8-10,16H2,(H,18,19).
What are the key properties of 2-amino-3-[4-(5-iodopentylsulfonylamino)phenyl]propanoic acid?
2-amino-3-[4-(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-[4-(5-iodopentylsulfonylamino)phenyl]propanoic acid is sourced from PubChem (CID 155319696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).