[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

C23H23NO6 — CID 8858747

IUPAC[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1cc(=O)oc2cc(OCC(=O)O[C@@H](C)C(=O)N(C)Cc3ccccc3)ccc12
InChIInChI=1S/C23H23NO6/c1-15-11-21(25)30-20-12-18(9-10-19(15)20)28-14-22(26)29-16(2)23(27)24(3)13-17-7-5-4-6-8-17/h4-12,16H,13-14H2,1-3H3/t16-/m0/s1
InChIKeyLDAGHAGVXRLHLF-INIZCTEOSA-N
MW409.44 g/mol
LogP3.07
Rot. Bonds7

About [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (PubChem CID 8858747) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Name[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
PubChem CID8858747
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1cc(=O)oc2cc(OCC(=O)O[C@@H](C)C(=O)N(C)Cc3ccccc3)ccc12
InChIInChI=1S/C23H23NO6/c1-15-11-21(25)30-20-12-18(9-10-19(15)20)28-14-22(26)29-16(2)23(27)24(3)13-17-7-5-4-6-8-17/h4-12,16H,13-14H2,1-3H3/t16-/m0/s1
InChIKeyLDAGHAGVXRLHLF-INIZCTEOSA-N
XLogP3.07
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-amino-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844178
propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2788108
[(2R)-1-[cyclohexyl(ethyl)amino]-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 8858957
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844131
[1-(benzylamino)-1-oxobutan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 24557428
7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-4-methylchromen-2-one;hydrochloride
CID 122180434
4-methyl-7-phenylmethoxychromen-2-one
CID 728520
N-[(4-fluorophenyl)methyl]-N-methyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 16524874
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2445277
(4-phenylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7909541
[(2S)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844211
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 8858903

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The IUPAC name of [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (CID 8858747) is [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is Cc1cc(=O)oc2cc(OCC(=O)O[C@@H](C)C(=O)N(C)Cc3ccccc3)ccc12.
What is the InChIKey of [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The InChIKey is LDAGHAGVXRLHLF-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23NO6/c1-15-11-21(25)30-20-12-18(9-10-19(15)20)28-14-22(26)29-16(2)23(27)24(3)13-17-7-5-4-6-8-17/h4-12,16H,13-14H2,1-3H3/t16-/m0/s1.
What are the key properties of [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate has a molecular weight of 409.44 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 8858747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).