(2S,3S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-3-methylpentanoic acid

C15H20N2O5 — CID 141307784

IUPAC(2S,3S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Cn1cccc(C(C)=O)c1=O)C(=O)O
InChIInChI=1S/C15H20N2O5/c1-4-9(2)13(15(21)22)16-12(19)8-17-7-5-6-11(10(3)18)14(17)20/h5-7,9,13H,4,8H2,1-3H3,(H,16,19)(H,21,22)/t9-,13-/m0/s1
InChIKeyCQYBLQXOULRNGT-ZANVPECISA-N
MW308.33 g/mol
LogP0.67
Rot. Bonds7

About (2S,3S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-3-methylpentanoic acid (PubChem CID 141307784) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is (2S,3S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-3-methylpentanoic acid
PubChem CID141307784
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name(2S,3S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Cn1cccc(C(C)=O)c1=O)C(=O)O
InChIInChI=1S/C15H20N2O5/c1-4-9(2)13(15(21)22)16-12(19)8-17-7-5-6-11(10(3)18)14(17)20/h5-7,9,13H,4,8H2,1-3H3,(H,16,19)(H,21,22)/t9-,13-/m0/s1
InChIKeyCQYBLQXOULRNGT-ZANVPECISA-N
XLogP0.67
TPSA105.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-3-methylpentanoic acid (CID 141307784) is (2S,3S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)Cn1cccc(C(C)=O)c1=O)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-3-methylpentanoic acid?
The InChIKey is CQYBLQXOULRNGT-ZANVPECISA-N. The full InChI is InChI=1S/C15H20N2O5/c1-4-9(2)13(15(21)22)16-12(19)8-17-7-5-6-11(10(3)18)14(17)20/h5-7,9,13H,4,8H2,1-3H3,(H,16,19)(H,21,22)/t9-,13-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-3-methylpentanoic acid has a molecular weight of 308.33 g/mol, XLogP of 0.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 141307784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).