[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

C18H20N2O7 — CID 7844184

IUPAC[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1cc(=O)oc2cc(OCC(=O)O[C@H](C(=O)NC(N)=O)C(C)C)ccc12
InChIInChI=1S/C18H20N2O7/c1-9(2)16(17(23)20-18(19)24)27-15(22)8-25-11-4-5-12-10(3)6-14(21)26-13(12)7-11/h4-7,9,16H,8H2,1-3H3,(H3,19,20,23,24)/t16-/m0/s1
InChIKeyJPFYRHVFVGOKPB-INIZCTEOSA-N
MW376.37 g/mol
LogP1.24
Rot. Bonds6

About [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (PubChem CID 7844184) has the molecular formula C18H20N2O7 and a molecular weight of 376.37 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
PubChem CID7844184
Molecular FormulaC18H20N2O7
Molecular Weight376.37 g/mol
Exact Mass376.13
IUPAC Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1cc(=O)oc2cc(OCC(=O)O[C@H](C(=O)NC(N)=O)C(C)C)ccc12
InChIInChI=1S/C18H20N2O7/c1-9(2)16(17(23)20-18(19)24)27-15(22)8-25-11-4-5-12-10(3)6-14(21)26-13(12)7-11/h4-7,9,16H,8H2,1-3H3,(H3,19,20,23,24)/t16-/m0/s1
InChIKeyJPFYRHVFVGOKPB-INIZCTEOSA-N
XLogP1.24
TPSA137.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2788108
[(2R)-1-amino-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844178
(2S)-N-carbamoyl-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 2108923
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2445277
(2-amino-2-oxoethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844229
(3,4-dimethylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 9097338
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 11934407
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844131
[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 9491884
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 8858903
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844029
3-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoylamino]propanoic acid
CID 71950990

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (CID 7844184) is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is Cc1cc(=O)oc2cc(OCC(=O)O[C@H](C(=O)NC(N)=O)C(C)C)ccc12.
What is the InChIKey of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The InChIKey is JPFYRHVFVGOKPB-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N2O7/c1-9(2)16(17(23)20-18(19)24)27-15(22)8-25-11-4-5-12-10(3)6-14(21)26-13(12)7-11/h4-7,9,16H,8H2,1-3H3,(H3,19,20,23,24)/t16-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate has a molecular weight of 376.37 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 7844184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).