3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(6-phenyl-2-pyridinyl)propanoic acid

C21H20N4O5 — CID 135366569

IUPAC3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(6-phenyl-2-pyridinyl)propanoic acid
SMILESCn1ccc(O)c(NC(=O)NC(CC(=O)O)c2cccc(-c3ccccc3)n2)c1=O
InChIInChI=1S/C21H20N4O5/c1-25-11-10-17(26)19(20(25)29)24-21(30)23-16(12-18(27)28)15-9-5-8-14(22-15)13-6-3-2-4-7-13/h2-11,16,26H,12H2,1H3,(H,27,28)(H2,23,24,30)
InChIKeyXMRGKSFCDDWNEX-UHFFFAOYSA-N
MW408.41 g/mol
LogP2.49
Rot. Bonds6

About 3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(6-phenyl-2-pyridinyl)propanoic acid

3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(6-phenyl-2-pyridinyl)propanoic acid (PubChem CID 135366569) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is 3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(6-phenyl-2-pyridinyl)propanoic acid.

Molecular Properties

Compound Name3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(6-phenyl-2-pyridinyl)propanoic acid
PubChem CID135366569
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(6-phenyl-2-pyridinyl)propanoic acid
SMILESCn1ccc(O)c(NC(=O)NC(CC(=O)O)c2cccc(-c3ccccc3)n2)c1=O
InChIInChI=1S/C21H20N4O5/c1-25-11-10-17(26)19(20(25)29)24-21(30)23-16(12-18(27)28)15-9-5-8-14(22-15)13-6-3-2-4-7-13/h2-11,16,26H,12H2,1H3,(H,27,28)(H2,23,24,30)
InChIKeyXMRGKSFCDDWNEX-UHFFFAOYSA-N
XLogP2.49
TPSA133.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(6-phenyl-2-pyridinyl)propanoic acid?
The IUPAC name of 3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(6-phenyl-2-pyridinyl)propanoic acid (CID 135366569) is 3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(6-phenyl-2-pyridinyl)propanoic acid.
What is the SMILES notation for 3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(6-phenyl-2-pyridinyl)propanoic acid?
The canonical SMILES for 3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(6-phenyl-2-pyridinyl)propanoic acid is Cn1ccc(O)c(NC(=O)NC(CC(=O)O)c2cccc(-c3ccccc3)n2)c1=O.
What is the InChIKey of 3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(6-phenyl-2-pyridinyl)propanoic acid?
The InChIKey is XMRGKSFCDDWNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-25-11-10-17(26)19(20(25)29)24-21(30)23-16(12-18(27)28)15-9-5-8-14(22-15)13-6-3-2-4-7-13/h2-11,16,26H,12H2,1H3,(H,27,28)(H2,23,24,30).
What are the key properties of 3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(6-phenyl-2-pyridinyl)propanoic acid?
3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(6-phenyl-2-pyridinyl)propanoic acid has a molecular weight of 408.41 g/mol, XLogP of 2.49, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(6-phenyl-2-pyridinyl)propanoic acid is sourced from PubChem (CID 135366569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).