3-pyridin-3-yl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid

C23H26N4O5S — CID 11476937

IUPAC3-pyridin-3-yl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1cccc(OCCCCNc2ccccn2)c1)c1cccnc1
InChIInChI=1S/C23H26N4O5S/c28-23(29)16-21(18-7-6-11-24-17-18)27-33(30,31)20-9-5-8-19(15-20)32-14-4-3-13-26-22-10-1-2-12-25-22/h1-2,5-12,15,17,21,27H,3-4,13-14,16H2,(H,25,26)(H,28,29)
InChIKeyQQGWVVKKMYWMMM-UHFFFAOYSA-N
MW470.55 g/mol
LogP3.24
Rot. Bonds13

About 3-pyridin-3-yl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid

3-pyridin-3-yl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid (PubChem CID 11476937) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is 3-pyridin-3-yl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-pyridin-3-yl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid
PubChem CID11476937
Molecular FormulaC23H26N4O5S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC Name3-pyridin-3-yl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1cccc(OCCCCNc2ccccn2)c1)c1cccnc1
InChIInChI=1S/C23H26N4O5S/c28-23(29)16-21(18-7-6-11-24-17-18)27-33(30,31)20-9-5-8-19(15-20)32-14-4-3-13-26-22-10-1-2-12-25-22/h1-2,5-12,15,17,21,27H,3-4,13-14,16H2,(H,25,26)(H,28,29)
InChIKeyQQGWVVKKMYWMMM-UHFFFAOYSA-N
XLogP3.24
TPSA130.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-pyridin-3-yl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-phenyl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid
CID 11202207
2,2-difluoro-3-phenyl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid
CID 11489005
3-[[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-7-yl]amino]-3-pyridin-3-ylpropanoic acid
CID 10195326
3-(4-fluorophenyl)-4-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]butanoic acid
CID 139943222
3-[[2-methoxy-5-[3-[(pyridin-2-ylamino)methyl]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092801
methane;(3S)-3-phenyl-3-[6-[3-(pyridin-2-ylamino)propoxy]-1H-indol-3-yl]propanoic acid
CID 158690897
3-naphthalen-2-yl-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid
CID 142045132
N-[4-(3-tributylstannylphenoxy)butyl]pyridin-2-amine
CID 22602741
3-pyridin-3-yl-3-[[4-[2-(pyridin-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]propanoic acid
CID 10127029
N-(3,3-dimethyl-1-pyridin-3-ylbutyl)pyridine-3-sulfonamide
CID 131899465
(3S)-3-amino-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid
CID 122522413
3-pyridin-3-yl-5-[1-[4-(pyridin-2-ylamino)butanoyl]piperidin-4-yl]pentanoic acid
CID 10387647

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid?
The IUPAC name of 3-pyridin-3-yl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid (CID 11476937) is 3-pyridin-3-yl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 3-pyridin-3-yl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for 3-pyridin-3-yl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid is O=C(O)CC(NS(=O)(=O)c1cccc(OCCCCNc2ccccn2)c1)c1cccnc1.
What is the InChIKey of 3-pyridin-3-yl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid?
The InChIKey is QQGWVVKKMYWMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5S/c28-23(29)16-21(18-7-6-11-24-17-18)27-33(30,31)20-9-5-8-19(15-20)32-14-4-3-13-26-22-10-1-2-12-25-22/h1-2,5-12,15,17,21,27H,3-4,13-14,16H2,(H,25,26)(H,28,29).
What are the key properties of 3-pyridin-3-yl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid?
3-pyridin-3-yl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid has a molecular weight of 470.55 g/mol, XLogP of 3.24, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-yl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 11476937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).