3-[[5-hydroxy-2-oxo-1-(2-phenylethyl)-3-(1,3-thiazol-2-yl)-1,7-naphthyridine-6-carbonyl]amino]propanoic acid

C23H20N4O5S — CID 174704607

IUPAC3-[[5-hydroxy-2-oxo-1-(2-phenylethyl)-3-(1,3-thiazol-2-yl)-1,7-naphthyridine-6-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ncc2c(cc(-c3nccs3)c(=O)n2CCc2ccccc2)c1O
InChIInChI=1S/C23H20N4O5S/c28-18(29)6-8-24-21(31)19-20(30)15-12-16(22-25-9-11-33-22)23(32)27(17(15)13-26-19)10-7-14-4-2-1-3-5-14/h1-5,9,11-13,30H,6-8,10H2,(H,24,31)(H,28,29)
InChIKeyBSZXISGBSFIPLW-UHFFFAOYSA-N
MW464.50 g/mol
LogP2.67
Rot. Bonds8

About 3-[[5-hydroxy-2-oxo-1-(2-phenylethyl)-3-(1,3-thiazol-2-yl)-1,7-naphthyridine-6-carbonyl]amino]propanoic acid

3-[[5-hydroxy-2-oxo-1-(2-phenylethyl)-3-(1,3-thiazol-2-yl)-1,7-naphthyridine-6-carbonyl]amino]propanoic acid (PubChem CID 174704607) has the molecular formula C23H20N4O5S and a molecular weight of 464.50 g/mol. Its IUPAC name is 3-[[5-hydroxy-2-oxo-1-(2-phenylethyl)-3-(1,3-thiazol-2-yl)-1,7-naphthyridine-6-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-hydroxy-2-oxo-1-(2-phenylethyl)-3-(1,3-thiazol-2-yl)-1,7-naphthyridine-6-carbonyl]amino]propanoic acid
PubChem CID174704607
Molecular FormulaC23H20N4O5S
Molecular Weight464.50 g/mol
Exact Mass464.12
IUPAC Name3-[[5-hydroxy-2-oxo-1-(2-phenylethyl)-3-(1,3-thiazol-2-yl)-1,7-naphthyridine-6-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ncc2c(cc(-c3nccs3)c(=O)n2CCc2ccccc2)c1O
InChIInChI=1S/C23H20N4O5S/c28-18(29)6-8-24-21(31)19-20(30)15-12-16(22-25-9-11-33-22)23(32)27(17(15)13-26-19)10-7-14-4-2-1-3-5-14/h1-5,9,11-13,30H,6-8,10H2,(H,24,31)(H,28,29)
InChIKeyBSZXISGBSFIPLW-UHFFFAOYSA-N
XLogP2.67
TPSA134.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-hydroxy-2-oxo-1-(2-phenylethyl)-3-(1,3-thiazol-2-yl)-1,7-naphthyridine-6-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-hydroxy-2-oxo-1-(2-phenylethyl)-3-(1,3-thiazol-2-yl)-1,7-naphthyridine-6-carbonyl]amino]propanoic acid (CID 174704607) is 3-[[5-hydroxy-2-oxo-1-(2-phenylethyl)-3-(1,3-thiazol-2-yl)-1,7-naphthyridine-6-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-hydroxy-2-oxo-1-(2-phenylethyl)-3-(1,3-thiazol-2-yl)-1,7-naphthyridine-6-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-hydroxy-2-oxo-1-(2-phenylethyl)-3-(1,3-thiazol-2-yl)-1,7-naphthyridine-6-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ncc2c(cc(-c3nccs3)c(=O)n2CCc2ccccc2)c1O.
What is the InChIKey of 3-[[5-hydroxy-2-oxo-1-(2-phenylethyl)-3-(1,3-thiazol-2-yl)-1,7-naphthyridine-6-carbonyl]amino]propanoic acid?
The InChIKey is BSZXISGBSFIPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5S/c28-18(29)6-8-24-21(31)19-20(30)15-12-16(22-25-9-11-33-22)23(32)27(17(15)13-26-19)10-7-14-4-2-1-3-5-14/h1-5,9,11-13,30H,6-8,10H2,(H,24,31)(H,28,29).
What are the key properties of 3-[[5-hydroxy-2-oxo-1-(2-phenylethyl)-3-(1,3-thiazol-2-yl)-1,7-naphthyridine-6-carbonyl]amino]propanoic acid?
3-[[5-hydroxy-2-oxo-1-(2-phenylethyl)-3-(1,3-thiazol-2-yl)-1,7-naphthyridine-6-carbonyl]amino]propanoic acid has a molecular weight of 464.50 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-hydroxy-2-oxo-1-(2-phenylethyl)-3-(1,3-thiazol-2-yl)-1,7-naphthyridine-6-carbonyl]amino]propanoic acid is sourced from PubChem (CID 174704607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).