methyl (2S)-3-methyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]butanoate

C23H29NO7 — CID 52905114

IUPACmethyl (2S)-3-methyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)COc1cc2c(c3oc(=O)cc(C)c13)CCC(C)(C)O2)C(C)C
InChIInChI=1S/C23H29NO7/c1-12(2)20(22(27)28-6)24-17(25)11-29-16-10-15-14(7-8-23(4,5)31-15)21-19(16)13(3)9-18(26)30-21/h9-10,12,20H,7-8,11H2,1-6H3,(H,24,25)/t20-/m0/s1
InChIKeyZUFBDLDVHVDDQX-FQEVSTJZSA-N
MW431.49 g/mol
LogP2.90
Rot. Bonds6

About methyl (2S)-3-methyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]butanoate

methyl (2S)-3-methyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]butanoate (PubChem CID 52905114) has the molecular formula C23H29NO7 and a molecular weight of 431.49 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]butanoate
PubChem CID52905114
Molecular FormulaC23H29NO7
Molecular Weight431.49 g/mol
Exact Mass431.19
IUPAC Namemethyl (2S)-3-methyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)COc1cc2c(c3oc(=O)cc(C)c13)CCC(C)(C)O2)C(C)C
InChIInChI=1S/C23H29NO7/c1-12(2)20(22(27)28-6)24-17(25)11-29-16-10-15-14(7-8-23(4,5)31-15)21-19(16)13(3)9-18(26)30-21/h9-10,12,20H,7-8,11H2,1-6H3,(H,24,25)/t20-/m0/s1
InChIKeyZUFBDLDVHVDDQX-FQEVSTJZSA-N
XLogP2.90
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide
CID 988851
7-[2-(2-Methylpiperidin-1-yl)-2-oxoethoxy]chromen-2-one
CID 3936970
3,4,8-Trimethyl-7-(2-morpholin-4-yl-2-oxoethoxy)chromen-2-one
CID 888670
N-cyclopentyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 907403
1-(2-((4-ethyl-2-oxo-2H-chromen-7-yl)oxy)acetyl)piperidine-4-carboxamide
CID 1768027
1-(2-((2-oxo-4-propyl-2H-chromen-7-yl)oxy)acetyl)piperidine-4-carboxamide
CID 1768451
1-(2-((6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy)acetyl)piperidine-4-carboxamide
CID 1769385
N-cyclohexyl-2-[(2-oxo-2H-chromen-7-yl)oxy]acetamide
CID 2090716
N-Cyclopentyl-2-(4-methyl-2-oxo-2H-chromen-7-yloxy)-propionamide
CID 3111907
4-({2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid
CID 3537570
N-cyclopropyl-2-(4,7-dimethyl-2-oxochromen-5-yl)oxyacetamide
CID 4900945
N-cyclopropyl-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetamide
CID 4911805

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]butanoate (CID 52905114) is methyl (2S)-3-methyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]butanoate is COC(=O)[C@@H](NC(=O)COc1cc2c(c3oc(=O)cc(C)c13)CCC(C)(C)O2)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]butanoate?
The InChIKey is ZUFBDLDVHVDDQX-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H29NO7/c1-12(2)20(22(27)28-6)24-17(25)11-29-16-10-15-14(7-8-23(4,5)31-15)21-19(16)13(3)9-18(26)30-21/h9-10,12,20H,7-8,11H2,1-6H3,(H,24,25)/t20-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]butanoate has a molecular weight of 431.49 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]butanoate is sourced from PubChem (CID 52905114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).