methyl (2S)-2-[(6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-phenylacetate

C25H21N3O4 — CID 167915655

IUPACmethyl (2S)-2-[(6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)c1cc(C2CC2)nc2onc(-c3ccccc3)c12)c1ccccc1
InChIInChI=1S/C25H21N3O4/c1-31-25(30)22(17-10-6-3-7-11-17)27-23(29)18-14-19(15-12-13-15)26-24-20(18)21(28-32-24)16-8-4-2-5-9-16/h2-11,14-15,22H,12-13H2,1H3,(H,27,29)/t22-/m0/s1
InChIKeyORHVFCZHZWYEQR-QFIPXVFZSA-N
MW427.46 g/mol
LogP4.41
Rot. Bonds6

About methyl (2S)-2-[(6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-phenylacetate

methyl (2S)-2-[(6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-phenylacetate (PubChem CID 167915655) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is methyl (2S)-2-[(6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-phenylacetate
PubChem CID167915655
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Namemethyl (2S)-2-[(6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)c1cc(C2CC2)nc2onc(-c3ccccc3)c12)c1ccccc1
InChIInChI=1S/C25H21N3O4/c1-31-25(30)22(17-10-6-3-7-11-17)27-23(29)18-14-19(15-12-13-15)26-24-20(18)21(28-32-24)16-8-4-2-5-9-16/h2-11,14-15,22H,12-13H2,1H3,(H,27,29)/t22-/m0/s1
InChIKeyORHVFCZHZWYEQR-QFIPXVFZSA-N
XLogP4.41
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[(6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-phenylacetate (CID 167915655) is methyl (2S)-2-[(6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[(6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[(6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-phenylacetate is COC(=O)[C@@H](NC(=O)c1cc(C2CC2)nc2onc(-c3ccccc3)c12)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[(6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-phenylacetate?
The InChIKey is ORHVFCZHZWYEQR-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H21N3O4/c1-31-25(30)22(17-10-6-3-7-11-17)27-23(29)18-14-19(15-12-13-15)26-24-20(18)21(28-32-24)16-8-4-2-5-9-16/h2-11,14-15,22H,12-13H2,1H3,(H,27,29)/t22-/m0/s1.
What are the key properties of methyl (2S)-2-[(6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-phenylacetate?
methyl (2S)-2-[(6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-phenylacetate has a molecular weight of 427.46 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-2-phenylacetate is sourced from PubChem (CID 167915655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).