(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]propanoic acid

C20H20Cl2N6O3 — CID 122532708

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]propanoic acid
SMILESO=C(N[C@@H](Cn1cc(CCCNc2ccccn2)nn1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C20H20Cl2N6O3/c21-14-6-3-7-15(22)18(14)19(29)25-16(20(30)31)12-28-11-13(26-27-28)5-4-10-24-17-8-1-2-9-23-17/h1-3,6-9,11,16H,4-5,10,12H2,(H,23,24)(H,25,29)(H,30,31)/t16-/m0/s1
InChIKeyRTWKNCCZRHCGSL-INIZCTEOSA-N
MW463.33 g/mol
LogP2.91
Rot. Bonds10

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]propanoic acid (PubChem CID 122532708) has the molecular formula C20H20Cl2N6O3 and a molecular weight of 463.33 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]propanoic acid
PubChem CID122532708
Molecular FormulaC20H20Cl2N6O3
Molecular Weight463.33 g/mol
Exact Mass462.10
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]propanoic acid
SMILESO=C(N[C@@H](Cn1cc(CCCNc2ccccn2)nn1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C20H20Cl2N6O3/c21-14-6-3-7-15(22)18(14)19(29)25-16(20(30)31)12-28-11-13(26-27-28)5-4-10-24-17-8-1-2-9-23-17/h1-3,6-9,11,16H,4-5,10,12H2,(H,23,24)(H,25,29)(H,30,31)/t16-/m0/s1
InChIKeyRTWKNCCZRHCGSL-INIZCTEOSA-N
XLogP2.91
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.33
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[methyl-[4-(pyridin-2-ylamino)butanoyl]amino]phenyl]propanoic acid
CID 122532719
2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(pyridin-2-ylamino)methyl]phenyl]propanoic acid
CID 70312966
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butanoylamino]cyclohexyl]propanoic acid
CID 122533217
(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[5-[4-(pyridin-2-ylamino)butyl]-1,3-oxazol-2-yl]propanoic acid
CID 145154147
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid
CID 122533287
(2S)-2-[(2-bromo-6-chlorobenzoyl)amino]-3-[4-[4-(pyridin-2-ylamino)butanoylamino]phenyl]propanoic acid
CID 122532866
methyl (2R)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoate
CID 42632602
2-(diethylamino)ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoate
CID 69244240
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[(1S,3R)-3-(pyridin-2-ylamino)cyclopentanecarbonyl]amino]phenyl]propanoic acid
CID 122532880
(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid
CID 146685219
N-[2-amino-2-oxo-1-(pyridin-2-ylmethoxy)ethyl]-2,6-dichlorobenzamide
CID 54394064
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(2-methoxyethylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 59665311

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]propanoic acid (CID 122532708) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]propanoic acid is O=C(N[C@@H](Cn1cc(CCCNc2ccccn2)nn1)C(=O)O)c1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]propanoic acid?
The InChIKey is RTWKNCCZRHCGSL-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20Cl2N6O3/c21-14-6-3-7-15(22)18(14)19(29)25-16(20(30)31)12-28-11-13(26-27-28)5-4-10-24-17-8-1-2-9-23-17/h1-3,6-9,11,16H,4-5,10,12H2,(H,23,24)(H,25,29)(H,30,31)/t16-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]propanoic acid has a molecular weight of 463.33 g/mol, XLogP of 2.91, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propyl]triazol-1-yl]propanoic acid is sourced from PubChem (CID 122532708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).