3-[(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)-propan-2-ylamino]propanoic acid

C19H21N5O3 — CID 120520073

IUPAC3-[(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)-propan-2-ylamino]propanoic acid
SMILESCc1c(C(=O)N(CCC(=O)O)C(C)C)nnn1-c1ccc2ncccc2c1
InChIInChI=1S/C19H21N5O3/c1-12(2)23(10-8-17(25)26)19(27)18-13(3)24(22-21-18)15-6-7-16-14(11-15)5-4-9-20-16/h4-7,9,11-12H,8,10H2,1-3H3,(H,25,26)
InChIKeyUVUVBNXRBAVCEM-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.45
Rot. Bonds6

About 3-[(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)-propan-2-ylamino]propanoic acid

3-[(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)-propan-2-ylamino]propanoic acid (PubChem CID 120520073) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 3-[(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)-propan-2-ylamino]propanoic acid
PubChem CID120520073
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name3-[(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)-propan-2-ylamino]propanoic acid
SMILESCc1c(C(=O)N(CCC(=O)O)C(C)C)nnn1-c1ccc2ncccc2c1
InChIInChI=1S/C19H21N5O3/c1-12(2)23(10-8-17(25)26)19(27)18-13(3)24(22-21-18)15-6-7-16-14(11-15)5-4-9-20-16/h4-7,9,11-12H,8,10H2,1-3H3,(H,25,26)
InChIKeyUVUVBNXRBAVCEM-UHFFFAOYSA-N
XLogP2.45
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)-propan-2-ylamino]propanoic acid (CID 120520073) is 3-[(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)-propan-2-ylamino]propanoic acid is Cc1c(C(=O)N(CCC(=O)O)C(C)C)nnn1-c1ccc2ncccc2c1.
What is the InChIKey of 3-[(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)-propan-2-ylamino]propanoic acid?
The InChIKey is UVUVBNXRBAVCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-12(2)23(10-8-17(25)26)19(27)18-13(3)24(22-21-18)15-6-7-16-14(11-15)5-4-9-20-16/h4-7,9,11-12H,8,10H2,1-3H3,(H,25,26).
What are the key properties of 3-[(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)-propan-2-ylamino]propanoic acid?
3-[(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)-propan-2-ylamino]propanoic acid has a molecular weight of 367.41 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 120520073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).