[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 6-chloro-4-oxochromene-2-carboxylate

C21H18ClNO5 — CID 9310224

IUPAC[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
SMILESC[C@H](OC(=O)c1cc(=O)c2cc(Cl)ccc2o1)C(=O)NCCc1ccccc1
InChIInChI=1S/C21H18ClNO5/c1-13(20(25)23-10-9-14-5-3-2-4-6-14)27-21(26)19-12-17(24)16-11-15(22)7-8-18(16)28-19/h2-8,11-13H,9-10H2,1H3,(H,23,25)/t13-/m0/s1
InChIKeyNTJGMOWJWJBQTD-ZDUSSCGKSA-N
MW399.83 g/mol
LogP3.35
Rot. Bonds6

About [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 6-chloro-4-oxochromene-2-carboxylate

[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 6-chloro-4-oxochromene-2-carboxylate (PubChem CID 9310224) has the molecular formula C21H18ClNO5 and a molecular weight of 399.83 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 6-chloro-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
PubChem CID9310224
Molecular FormulaC21H18ClNO5
Molecular Weight399.83 g/mol
Exact Mass399.09
IUPAC Name[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
SMILESC[C@H](OC(=O)c1cc(=O)c2cc(Cl)ccc2o1)C(=O)NCCc1ccccc1
InChIInChI=1S/C21H18ClNO5/c1-13(20(25)23-10-9-14-5-3-2-4-6-14)27-21(26)19-12-17(24)16-11-15(22)7-8-18(16)28-19/h2-8,11-13H,9-10H2,1H3,(H,23,25)/t13-/m0/s1
InChIKeyNTJGMOWJWJBQTD-ZDUSSCGKSA-N
XLogP3.35
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 6-chloro-4-oxochromene-2-carboxylate with MolForge

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Related Compounds

[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 9310257
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 8877254
[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 9384410
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 9310281
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 8877268
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 9310280
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 9384418
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 9310221
[(2R)-1-oxo-1-[[(2R)-2-phenylbutyl]amino]propan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 8731026
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 8877221
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 8877271
[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 9384405

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 6-chloro-4-oxochromene-2-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 6-chloro-4-oxochromene-2-carboxylate (CID 9310224) is [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 6-chloro-4-oxochromene-2-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 6-chloro-4-oxochromene-2-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 6-chloro-4-oxochromene-2-carboxylate is C[C@H](OC(=O)c1cc(=O)c2cc(Cl)ccc2o1)C(=O)NCCc1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 6-chloro-4-oxochromene-2-carboxylate?
The InChIKey is NTJGMOWJWJBQTD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H18ClNO5/c1-13(20(25)23-10-9-14-5-3-2-4-6-14)27-21(26)19-12-17(24)16-11-15(22)7-8-18(16)28-19/h2-8,11-13H,9-10H2,1H3,(H,23,25)/t13-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 6-chloro-4-oxochromene-2-carboxylate?
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 6-chloro-4-oxochromene-2-carboxylate has a molecular weight of 399.83 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 6-chloro-4-oxochromene-2-carboxylate is sourced from PubChem (CID 9310224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).