2-[(6-amino-3-pyridinyl)methyl]-3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid

C22H24Cl2N4O2S — CID 156849256

IUPAC2-[(6-amino-3-pyridinyl)methyl]-3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
SMILESCC(C)Cc1sc(NCC(Cc2ccc(N)nc2)C(=O)O)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H24Cl2N4O2S/c1-12(2)7-18-20(14-4-5-16(23)17(24)9-14)28-22(31-18)27-11-15(21(29)30)8-13-3-6-19(25)26-10-13/h3-6,9-10,12,15H,7-8,11H2,1-2H3,(H2,25,26)(H,27,28)(H,29,30)
InChIKeySQIJDLFGJDUCAU-UHFFFAOYSA-N
MW479.43 g/mol
LogP5.65
Rot. Bonds9

About 2-[(6-amino-3-pyridinyl)methyl]-3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid

2-[(6-amino-3-pyridinyl)methyl]-3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid (PubChem CID 156849256) has the molecular formula C22H24Cl2N4O2S and a molecular weight of 479.43 g/mol. Its IUPAC name is 2-[(6-amino-3-pyridinyl)methyl]-3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-[(6-amino-3-pyridinyl)methyl]-3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
PubChem CID156849256
Molecular FormulaC22H24Cl2N4O2S
Molecular Weight479.43 g/mol
Exact Mass478.10
IUPAC Name2-[(6-amino-3-pyridinyl)methyl]-3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
SMILESCC(C)Cc1sc(NCC(Cc2ccc(N)nc2)C(=O)O)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H24Cl2N4O2S/c1-12(2)7-18-20(14-4-5-16(23)17(24)9-14)28-22(31-18)27-11-15(21(29)30)8-13-3-6-19(25)26-10-13/h3-6,9-10,12,15H,7-8,11H2,1-2H3,(H2,25,26)(H,27,28)(H,29,30)
InChIKeySQIJDLFGJDUCAU-UHFFFAOYSA-N
XLogP5.65
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.43
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-3-pyridinyl)methyl]-3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The IUPAC name of 2-[(6-amino-3-pyridinyl)methyl]-3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid (CID 156849256) is 2-[(6-amino-3-pyridinyl)methyl]-3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid.
What is the SMILES notation for 2-[(6-amino-3-pyridinyl)methyl]-3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The canonical SMILES for 2-[(6-amino-3-pyridinyl)methyl]-3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid is CC(C)Cc1sc(NCC(Cc2ccc(N)nc2)C(=O)O)nc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(6-amino-3-pyridinyl)methyl]-3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The InChIKey is SQIJDLFGJDUCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O2S/c1-12(2)7-18-20(14-4-5-16(23)17(24)9-14)28-22(31-18)27-11-15(21(29)30)8-13-3-6-19(25)26-10-13/h3-6,9-10,12,15H,7-8,11H2,1-2H3,(H2,25,26)(H,27,28)(H,29,30).
What are the key properties of 2-[(6-amino-3-pyridinyl)methyl]-3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid?
2-[(6-amino-3-pyridinyl)methyl]-3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid has a molecular weight of 479.43 g/mol, XLogP of 5.65, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-3-pyridinyl)methyl]-3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid is sourced from PubChem (CID 156849256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).