(2R)-3-hydroxy-2-[[8-[(2-methyl-3-phenylphenyl)carbamoyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methylamino]propanoic acid

C24H23N5O4 — CID 155542408

IUPAC(2R)-3-hydroxy-2-[[8-[(2-methyl-3-phenylphenyl)carbamoyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methylamino]propanoic acid
SMILESCc1c(NC(=O)c2cc(CN[C@H](CO)C(=O)O)cn3cnnc23)cccc1-c1ccccc1
InChIInChI=1S/C24H23N5O4/c1-15-18(17-6-3-2-4-7-17)8-5-9-20(15)27-23(31)19-10-16(11-25-21(13-30)24(32)33)12-29-14-26-28-22(19)29/h2-10,12,14,21,25,30H,11,13H2,1H3,(H,27,31)(H,32,33)/t21-/m1/s1
InChIKeyPFDICQJWHOHPJB-OAQYLSRUSA-N
MW445.48 g/mol
LogP2.49
Rot. Bonds8

About (2R)-3-hydroxy-2-[[8-[(2-methyl-3-phenylphenyl)carbamoyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methylamino]propanoic acid

(2R)-3-hydroxy-2-[[8-[(2-methyl-3-phenylphenyl)carbamoyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methylamino]propanoic acid (PubChem CID 155542408) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is (2R)-3-hydroxy-2-[[8-[(2-methyl-3-phenylphenyl)carbamoyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-hydroxy-2-[[8-[(2-methyl-3-phenylphenyl)carbamoyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methylamino]propanoic acid
PubChem CID155542408
Molecular FormulaC24H23N5O4
Molecular Weight445.48 g/mol
Exact Mass445.18
IUPAC Name(2R)-3-hydroxy-2-[[8-[(2-methyl-3-phenylphenyl)carbamoyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methylamino]propanoic acid
SMILESCc1c(NC(=O)c2cc(CN[C@H](CO)C(=O)O)cn3cnnc23)cccc1-c1ccccc1
InChIInChI=1S/C24H23N5O4/c1-15-18(17-6-3-2-4-7-17)8-5-9-20(15)27-23(31)19-10-16(11-25-21(13-30)24(32)33)12-29-14-26-28-22(19)29/h2-10,12,14,21,25,30H,11,13H2,1H3,(H,27,31)(H,32,33)/t21-/m1/s1
InChIKeyPFDICQJWHOHPJB-OAQYLSRUSA-N
XLogP2.49
TPSA128.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-hydroxy-2-[[8-[(2-methyl-3-phenylphenyl)carbamoyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methylamino]propanoic acid?
The IUPAC name of (2R)-3-hydroxy-2-[[8-[(2-methyl-3-phenylphenyl)carbamoyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methylamino]propanoic acid (CID 155542408) is (2R)-3-hydroxy-2-[[8-[(2-methyl-3-phenylphenyl)carbamoyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methylamino]propanoic acid.
What is the SMILES notation for (2R)-3-hydroxy-2-[[8-[(2-methyl-3-phenylphenyl)carbamoyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methylamino]propanoic acid?
The canonical SMILES for (2R)-3-hydroxy-2-[[8-[(2-methyl-3-phenylphenyl)carbamoyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methylamino]propanoic acid is Cc1c(NC(=O)c2cc(CN[C@H](CO)C(=O)O)cn3cnnc23)cccc1-c1ccccc1.
What is the InChIKey of (2R)-3-hydroxy-2-[[8-[(2-methyl-3-phenylphenyl)carbamoyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methylamino]propanoic acid?
The InChIKey is PFDICQJWHOHPJB-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H23N5O4/c1-15-18(17-6-3-2-4-7-17)8-5-9-20(15)27-23(31)19-10-16(11-25-21(13-30)24(32)33)12-29-14-26-28-22(19)29/h2-10,12,14,21,25,30H,11,13H2,1H3,(H,27,31)(H,32,33)/t21-/m1/s1.
What are the key properties of (2R)-3-hydroxy-2-[[8-[(2-methyl-3-phenylphenyl)carbamoyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methylamino]propanoic acid?
(2R)-3-hydroxy-2-[[8-[(2-methyl-3-phenylphenyl)carbamoyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methylamino]propanoic acid has a molecular weight of 445.48 g/mol, XLogP of 2.49, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-hydroxy-2-[[8-[(2-methyl-3-phenylphenyl)carbamoyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methylamino]propanoic acid is sourced from PubChem (CID 155542408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).