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

C17H18N6O4 — CID 126555424

IUPAC(2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-pyrimidin-5-ylethyl]carbamoyl]azetidine-2-carboxylic acid
SMILESC[C@@H](NC(=O)N1C(=O)C(Cc2ccnc(N)c2)[C@H]1C(=O)O)c1cncnc1
InChIInChI=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
InChIKeyJLIDITUCVPZQLJ-SPLOJRITSA-N
MW370.37 g/mol
LogP0.38
Rot. Bonds5

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 CID126555424
Molecular FormulaC17H18N6O4
Molecular Weight370.37 g/mol
Exact Mass370.14
IUPAC Name(2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-pyrimidin-5-ylethyl]carbamoyl]azetidine-2-carboxylic acid
SMILESC[C@@H](NC(=O)N1C(=O)C(Cc2ccnc(N)c2)[C@H]1C(=O)O)c1cncnc1
InChIInChI=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
InChIKeyJLIDITUCVPZQLJ-SPLOJRITSA-N
XLogP0.38
TPSA151.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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).