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

C23H24N4O5S — CID 10814133

IUPAC(2S)-3-[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]-2-(benzenesulfonamido)propanoic acid
SMILESNc1cccc(CCc2ccc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)cc2)n1
InChIInChI=1S/C23H24N4O5S/c24-21-8-4-5-18(26-21)14-11-16-9-12-17(13-10-16)22(28)25-15-20(23(29)30)27-33(31,32)19-6-2-1-3-7-19/h1-10,12-13,20,27H,11,14-15H2,(H2,24,26)(H,25,28)(H,29,30)/t20-/m0/s1
InChIKeyWBIUNXVKIMTWNG-FQEVSTJZSA-N
MW468.54 g/mol
LogP1.61
Rot. Bonds10

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

(2S)-3-[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]-2-(benzenesulfonamido)propanoic acid (PubChem CID 10814133) has the molecular formula C23H24N4O5S and a molecular weight of 468.54 g/mol. Its IUPAC name is (2S)-3-[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]-2-(benzenesulfonamido)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]-2-(benzenesulfonamido)propanoic acid
PubChem CID10814133
Molecular FormulaC23H24N4O5S
Molecular Weight468.54 g/mol
Exact Mass468.15
IUPAC Name(2S)-3-[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]-2-(benzenesulfonamido)propanoic acid
SMILESNc1cccc(CCc2ccc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)cc2)n1
InChIInChI=1S/C23H24N4O5S/c24-21-8-4-5-18(26-21)14-11-16-9-12-17(13-10-16)22(28)25-15-20(23(29)30)27-33(31,32)19-6-2-1-3-7-19/h1-10,12-13,20,27H,11,14-15H2,(H2,24,26)(H,25,28)(H,29,30)/t20-/m0/s1
InChIKeyWBIUNXVKIMTWNG-FQEVSTJZSA-N
XLogP1.61
TPSA151.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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-(benzenesulfonamido)propanoic acid?
The IUPAC name of (2S)-3-[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]-2-(benzenesulfonamido)propanoic acid (CID 10814133) is (2S)-3-[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]-2-(benzenesulfonamido)propanoic acid.
What is the SMILES notation for (2S)-3-[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]-2-(benzenesulfonamido)propanoic acid?
The canonical SMILES for (2S)-3-[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]-2-(benzenesulfonamido)propanoic acid is Nc1cccc(CCc2ccc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)cc2)n1.
What is the InChIKey of (2S)-3-[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]-2-(benzenesulfonamido)propanoic acid?
The InChIKey is WBIUNXVKIMTWNG-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24N4O5S/c24-21-8-4-5-18(26-21)14-11-16-9-12-17(13-10-16)22(28)25-15-20(23(29)30)27-33(31,32)19-6-2-1-3-7-19/h1-10,12-13,20,27H,11,14-15H2,(H2,24,26)(H,25,28)(H,29,30)/t20-/m0/s1.
What are the key properties of (2S)-3-[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]-2-(benzenesulfonamido)propanoic acid?
(2S)-3-[[4-[2-(6-amino-2-pyridinyl)ethyl]benzoyl]amino]-2-(benzenesulfonamido)propanoic acid has a molecular weight of 468.54 g/mol, XLogP of 1.61, 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-(benzenesulfonamido)propanoic acid is sourced from PubChem (CID 10814133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).