methyl (2S)-2-[[5-[(5-chloro-3-pyridinyl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-2-phenylacetate

C19H16ClN3O5 — CID 24791158

IUPACmethyl (2S)-2-[[5-[(5-chloro-3-pyridinyl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)c1cc(COc2cncc(Cl)c2)on1)c1ccccc1
InChIInChI=1S/C19H16ClN3O5/c1-26-19(25)17(12-5-3-2-4-6-12)22-18(24)16-8-15(28-23-16)11-27-14-7-13(20)9-21-10-14/h2-10,17H,11H2,1H3,(H,22,24)/t17-/m0/s1
InChIKeyIZAYLPGELUNTSP-KRWDZBQOSA-N
MW401.81 g/mol
LogP2.95
Rot. Bonds7

About methyl (2S)-2-[[5-[(5-chloro-3-pyridinyl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-2-phenylacetate

methyl (2S)-2-[[5-[(5-chloro-3-pyridinyl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-2-phenylacetate (PubChem CID 24791158) has the molecular formula C19H16ClN3O5 and a molecular weight of 401.81 g/mol. Its IUPAC name is methyl (2S)-2-[[5-[(5-chloro-3-pyridinyl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[[5-[(5-chloro-3-pyridinyl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-2-phenylacetate
PubChem CID24791158
Molecular FormulaC19H16ClN3O5
Molecular Weight401.81 g/mol
Exact Mass401.08
IUPAC Namemethyl (2S)-2-[[5-[(5-chloro-3-pyridinyl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)c1cc(COc2cncc(Cl)c2)on1)c1ccccc1
InChIInChI=1S/C19H16ClN3O5/c1-26-19(25)17(12-5-3-2-4-6-12)22-18(24)16-8-15(28-23-16)11-27-14-7-13(20)9-21-10-14/h2-10,17H,11H2,1H3,(H,22,24)/t17-/m0/s1
InChIKeyIZAYLPGELUNTSP-KRWDZBQOSA-N
XLogP2.95
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.81
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[5-[(5-chloro-3-pyridinyl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[[5-[(5-chloro-3-pyridinyl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-2-phenylacetate (CID 24791158) is methyl (2S)-2-[[5-[(5-chloro-3-pyridinyl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[[5-[(5-chloro-3-pyridinyl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[[5-[(5-chloro-3-pyridinyl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-2-phenylacetate is COC(=O)[C@@H](NC(=O)c1cc(COc2cncc(Cl)c2)on1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[5-[(5-chloro-3-pyridinyl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-2-phenylacetate?
The InChIKey is IZAYLPGELUNTSP-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H16ClN3O5/c1-26-19(25)17(12-5-3-2-4-6-12)22-18(24)16-8-15(28-23-16)11-27-14-7-13(20)9-21-10-14/h2-10,17H,11H2,1H3,(H,22,24)/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[[5-[(5-chloro-3-pyridinyl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-2-phenylacetate?
methyl (2S)-2-[[5-[(5-chloro-3-pyridinyl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-2-phenylacetate has a molecular weight of 401.81 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[5-[(5-chloro-3-pyridinyl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-2-phenylacetate is sourced from PubChem (CID 24791158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).