(2S)-3-[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]-2-[(4-iodophenyl)sulfonylamino]propanoic acid

C23H23IN4O5S — CID 10348465

IUPAC(2S)-3-[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]-2-[(4-iodophenyl)sulfonylamino]propanoic acid
SMILESNc1cccc(CCc2ccc(C(=O)NC[C@H](NS(=O)(=O)c3ccc(I)cc3)C(=O)O)cc2)n1
InChIInChI=1S/C23H23IN4O5S/c24-17-9-12-19(13-10-17)34(32,33)28-20(23(30)31)14-26-22(29)16-7-4-15(5-8-16)6-11-18-2-1-3-21(25)27-18/h1-5,7-10,12-13,20,28H,6,11,14H2,(H2,25,27)(H,26,29)(H,30,31)/t20-/m0/s1
InChIKeyNCUDSCWWOMSIFO-FQEVSTJZSA-N
MW594.43 g/mol
LogP2.22
Rot. Bonds10

About (2S)-3-[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]-2-[(4-iodophenyl)sulfonylamino]propanoic acid

(2S)-3-[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]-2-[(4-iodophenyl)sulfonylamino]propanoic acid (PubChem CID 10348465) has the molecular formula C23H23IN4O5S and a molecular weight of 594.43 g/mol. Its IUPAC name is (2S)-3-[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]-2-[(4-iodophenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]-2-[(4-iodophenyl)sulfonylamino]propanoic acid
PubChem CID10348465
Molecular FormulaC23H23IN4O5S
Molecular Weight594.43 g/mol
Exact Mass594.04
IUPAC Name(2S)-3-[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]-2-[(4-iodophenyl)sulfonylamino]propanoic acid
SMILESNc1cccc(CCc2ccc(C(=O)NC[C@H](NS(=O)(=O)c3ccc(I)cc3)C(=O)O)cc2)n1
InChIInChI=1S/C23H23IN4O5S/c24-17-9-12-19(13-10-17)34(32,33)28-20(23(30)31)14-26-22(29)16-7-4-15(5-8-16)6-11-18-2-1-3-21(25)27-18/h1-5,7-10,12-13,20,28H,6,11,14H2,(H2,25,27)(H,26,29)(H,30,31)/t20-/m0/s1
InChIKeyNCUDSCWWOMSIFO-FQEVSTJZSA-N
XLogP2.22
TPSA151.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.43
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]-2-[(4-iodophenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]-2-[(4-iodophenyl)sulfonylamino]propanoic acid (CID 10348465) is (2S)-3-[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]-2-[(4-iodophenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]-2-[(4-iodophenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]-2-[(4-iodophenyl)sulfonylamino]propanoic acid is Nc1cccc(CCc2ccc(C(=O)NC[C@H](NS(=O)(=O)c3ccc(I)cc3)C(=O)O)cc2)n1.
What is the InChIKey of (2S)-3-[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]-2-[(4-iodophenyl)sulfonylamino]propanoic acid?
The InChIKey is NCUDSCWWOMSIFO-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23IN4O5S/c24-17-9-12-19(13-10-17)34(32,33)28-20(23(30)31)14-26-22(29)16-7-4-15(5-8-16)6-11-18-2-1-3-21(25)27-18/h1-5,7-10,12-13,20,28H,6,11,14H2,(H2,25,27)(H,26,29)(H,30,31)/t20-/m0/s1.
What are the key properties of (2S)-3-[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]-2-[(4-iodophenyl)sulfonylamino]propanoic acid?
(2S)-3-[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]-2-[(4-iodophenyl)sulfonylamino]propanoic acid has a molecular weight of 594.43 g/mol, XLogP of 2.22, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]-2-[(4-iodophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 10348465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).