(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3R)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxylic acid

C22H24N4O4 — CID 139548890

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3R)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxylic acid
SMILESNc1cc(C[C@H]2C(=O)N(C(=O)N3CCC[C@H](c4ccccc4)C3)[C@@H]2C(=O)O)ccn1
InChIInChI=1S/C22H24N4O4/c23-18-12-14(8-9-24-18)11-17-19(21(28)29)26(20(17)27)22(30)25-10-4-7-16(13-25)15-5-2-1-3-6-15/h1-3,5-6,8-9,12,16-17,19H,4,7,10-11,13H2,(H2,23,24)(H,28,29)/t16-,17+,19-/m0/s1
InChIKeyYMOZSGQPNQGUEF-SCTDSRPQSA-N
MW408.46 g/mol
LogP2.12
Rot. Bonds4

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3R)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxylic acid

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3R)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxylic acid (PubChem CID 139548890) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3R)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3R)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxylic acid
PubChem CID139548890
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3R)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxylic acid
SMILESNc1cc(C[C@H]2C(=O)N(C(=O)N3CCC[C@H](c4ccccc4)C3)[C@@H]2C(=O)O)ccn1
InChIInChI=1S/C22H24N4O4/c23-18-12-14(8-9-24-18)11-17-19(21(28)29)26(20(17)27)22(30)25-10-4-7-16(13-25)15-5-2-1-3-6-15/h1-3,5-6,8-9,12,16-17,19H,4,7,10-11,13H2,(H2,23,24)(H,28,29)/t16-,17+,19-/m0/s1
InChIKeyYMOZSGQPNQGUEF-SCTDSRPQSA-N
XLogP2.12
TPSA116.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3R)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3R)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxylic acid (CID 139548890) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3R)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3R)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3R)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxylic acid is Nc1cc(C[C@H]2C(=O)N(C(=O)N3CCC[C@H](c4ccccc4)C3)[C@@H]2C(=O)O)ccn1.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3R)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxylic acid?
The InChIKey is YMOZSGQPNQGUEF-SCTDSRPQSA-N. The full InChI is InChI=1S/C22H24N4O4/c23-18-12-14(8-9-24-18)11-17-19(21(28)29)26(20(17)27)22(30)25-10-4-7-16(13-25)15-5-2-1-3-6-15/h1-3,5-6,8-9,12,16-17,19H,4,7,10-11,13H2,(H2,23,24)(H,28,29)/t16-,17+,19-/m0/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3R)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxylic acid?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3R)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxylic acid has a molecular weight of 408.46 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3R)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 139548890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).