(2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-pyrimidin-5-ylethyl]carbamoyl]azetidine-2-carboxylic acid

C₁₇H₁₈N₆O₄ — CID 126555424

About (2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-pyrimidin-5-ylethyl]carbamoyl]azetidine-2-carboxylic acid

(2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-pyrimidin-5-ylethyl]carbamoyl]azetidine-2-carboxylic acid (PubChem CID 126555424) has the molecular formula C₁₇H₁₈N₆O₄ and a molecular weight of 370.37 g/mol. Its IUPAC name is (2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-pyrimidin-5-ylethyl]carbamoyl]azetidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-pyrimidin-5-ylethyl]carbamoyl]azetidine-2-carboxylic acid
• PubChem CID: 126555424
• Molecular Formula: C₁₇H₁₈N₆O₄
• Molecular Weight: 370.37 g/mol
• Exact Mass: 370.14
• IUPAC Name: (2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-pyrimidin-5-ylethyl]carbamoyl]azetidine-2-carboxylic acid
• SMILES: C[C@@H](NC(=O)N1C(=O)C(Cc2ccnc(N)c2)[C@H]1C(=O)O)c1cncnc1
• InChI: InChI=1S/C17H18N6O4/c1-9(11-6-19-8-20-7-11)22-17(27)23-14(16(25)26)12(15(23)24)4-10-2-3-21-13(18)5-10/h2-3,5-9,12,14H,4H2,1H3,(H2,18,21)(H,22,27)(H,25,26)/t9-,12?,14+/m1/s1
• InChIKey: JLIDITUCVPZQLJ-SPLOJRITSA-N
• XLogP: 0.38
• TPSA: 151.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.37
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-pyrimidin-5-ylethyl]carbamoyl]azetidine-2-carboxylic acid?

The IUPAC name of (2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-pyrimidin-5-ylethyl]carbamoyl]azetidine-2-carboxylic acid (CID 126555424) is (2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-pyrimidin-5-ylethyl]carbamoyl]azetidine-2-carboxylic acid.

What is the SMILES notation for (2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-pyrimidin-5-ylethyl]carbamoyl]azetidine-2-carboxylic acid?

The canonical SMILES for (2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-pyrimidin-5-ylethyl]carbamoyl]azetidine-2-carboxylic acid is C[C@@H](NC(=O)N1C(=O)C(Cc2ccnc(N)c2)[C@H]1C(=O)O)c1cncnc1.

What is the InChIKey of (2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-pyrimidin-5-ylethyl]carbamoyl]azetidine-2-carboxylic acid?

The InChIKey is JLIDITUCVPZQLJ-SPLOJRITSA-N. The full InChI is InChI=1S/C17H18N6O4/c1-9(11-6-19-8-20-7-11)22-17(27)23-14(16(25)26)12(15(23)24)4-10-2-3-21-13(18)5-10/h2-3,5-9,12,14H,4H2,1H3,(H2,18,21)(H,22,27)(H,25,26)/t9-,12?,14+/m1/s1.

What are the key properties of (2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-pyrimidin-5-ylethyl]carbamoyl]azetidine-2-carboxylic acid?

(2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-pyrimidin-5-ylethyl]carbamoyl]azetidine-2-carboxylic acid has a molecular weight of 370.37 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-pyrimidin-5-ylethyl]carbamoyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 126555424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126555424 — identifiers, structure, computed properties (public domain)

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