[(1S)-2-(carbamoylamino)-2-oxo-1-phenylethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate

C23H17N3O5 — CID 8536979

IUPAC[(1S)-2-(carbamoylamino)-2-oxo-1-phenylethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
SMILESNC(=O)NC(=O)[C@@H](OC(=O)c1ccc2noc(-c3ccccc3)c2c1)c1ccccc1
InChIInChI=1S/C23H17N3O5/c24-23(29)25-21(27)20(15-9-5-2-6-10-15)30-22(28)16-11-12-18-17(13-16)19(31-26-18)14-7-3-1-4-8-14/h1-13,20H,(H3,24,25,27,29)/t20-/m0/s1
InChIKeyLGMWKKUDHPECLX-FQEVSTJZSA-N
MW415.41 g/mol
LogP3.59
Rot. Bonds5

About [(1S)-2-(carbamoylamino)-2-oxo-1-phenylethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate

[(1S)-2-(carbamoylamino)-2-oxo-1-phenylethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate (PubChem CID 8536979) has the molecular formula C23H17N3O5 and a molecular weight of 415.41 g/mol. Its IUPAC name is [(1S)-2-(carbamoylamino)-2-oxo-1-phenylethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(carbamoylamino)-2-oxo-1-phenylethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
PubChem CID8536979
Molecular FormulaC23H17N3O5
Molecular Weight415.41 g/mol
Exact Mass415.12
IUPAC Name[(1S)-2-(carbamoylamino)-2-oxo-1-phenylethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
SMILESNC(=O)NC(=O)[C@@H](OC(=O)c1ccc2noc(-c3ccccc3)c2c1)c1ccccc1
InChIInChI=1S/C23H17N3O5/c24-23(29)25-21(27)20(15-9-5-2-6-10-15)30-22(28)16-11-12-18-17(13-16)19(31-26-18)14-7-3-1-4-8-14/h1-13,20H,(H3,24,25,27,29)/t20-/m0/s1
InChIKeyLGMWKKUDHPECLX-FQEVSTJZSA-N
XLogP3.59
TPSA124.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 8536863
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 8537044
[(1R)-1-cyanoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 7503366
[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 8537006
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 8536971
methyl 3-phenyl-3-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]propanoate
CID 24516885
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 7503402
(4-acetylphenyl) 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 9191795
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 18288950
[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 24531055
N-(4-acetamidophenyl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 7465275
3-phenyl-N-[2-(propan-2-ylcarbamoylamino)phenyl]-2,1-benzoxazole-5-carboxamide
CID 60555246

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(carbamoylamino)-2-oxo-1-phenylethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
The IUPAC name of [(1S)-2-(carbamoylamino)-2-oxo-1-phenylethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate (CID 8536979) is [(1S)-2-(carbamoylamino)-2-oxo-1-phenylethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate.
What is the SMILES notation for [(1S)-2-(carbamoylamino)-2-oxo-1-phenylethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
The canonical SMILES for [(1S)-2-(carbamoylamino)-2-oxo-1-phenylethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate is NC(=O)NC(=O)[C@@H](OC(=O)c1ccc2noc(-c3ccccc3)c2c1)c1ccccc1.
What is the InChIKey of [(1S)-2-(carbamoylamino)-2-oxo-1-phenylethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
The InChIKey is LGMWKKUDHPECLX-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H17N3O5/c24-23(29)25-21(27)20(15-9-5-2-6-10-15)30-22(28)16-11-12-18-17(13-16)19(31-26-18)14-7-3-1-4-8-14/h1-13,20H,(H3,24,25,27,29)/t20-/m0/s1.
What are the key properties of [(1S)-2-(carbamoylamino)-2-oxo-1-phenylethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
[(1S)-2-(carbamoylamino)-2-oxo-1-phenylethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate has a molecular weight of 415.41 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(carbamoylamino)-2-oxo-1-phenylethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate is sourced from PubChem (CID 8536979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).