(1-hydroxy-5-methyl-9-oxoxanthen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C23H25NO7 — CID 40944071

IUPAC(1-hydroxy-5-methyl-9-oxoxanthen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(O)c2c(=O)c3cccc(C)c3oc2c1
InChIInChI=1S/C23H25NO7/c1-6-15(24-22(28)31-23(3,4)5)21(27)29-13-10-16(25)18-17(11-13)30-20-12(2)8-7-9-14(20)19(18)26/h7-11,15,25H,6H2,1-5H3,(H,24,28)/t15-/m1/s1
InChIKeyYKAQZWWZTUCFFG-OAHLLOKOSA-N
MW427.45 g/mol
LogP4.17
Rot. Bonds4

About (1-hydroxy-5-methyl-9-oxoxanthen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

(1-hydroxy-5-methyl-9-oxoxanthen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 40944071) has the molecular formula C23H25NO7 and a molecular weight of 427.45 g/mol. Its IUPAC name is (1-hydroxy-5-methyl-9-oxoxanthen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name(1-hydroxy-5-methyl-9-oxoxanthen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID40944071
Molecular FormulaC23H25NO7
Molecular Weight427.45 g/mol
Exact Mass427.16
IUPAC Name(1-hydroxy-5-methyl-9-oxoxanthen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(O)c2c(=O)c3cccc(C)c3oc2c1
InChIInChI=1S/C23H25NO7/c1-6-15(24-22(28)31-23(3,4)5)21(27)29-13-10-16(25)18-17(11-13)30-20-12(2)8-7-9-14(20)19(18)26/h7-11,15,25H,6H2,1-5H3,(H,24,28)/t15-/m1/s1
InChIKeyYKAQZWWZTUCFFG-OAHLLOKOSA-N
XLogP4.17
TPSA115.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (1-hydroxy-5-methyl-9-oxoxanthen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Launch Full Analysis

Related Compounds

(1-hydroxy-5-methyl-9-oxoxanthen-3-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
CID 73400070
(1-hydroxy-9-oxoxanthen-3-yl) (2S)-2-(phenylmethoxycarbonylamino)butanoate
CID 40943653
(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 3338342
(4-methyl-6-oxobenzo[c]chromen-3-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7472257
(6-chloro-3,4-dimethyl-2-oxochromen-7-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7472317
[2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-oxo-7-phenylmethoxychromen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 42632023
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 42632254
(2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3792783
ethyl (2S)-3-(4-hydroxy-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59053140
(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7506328
[2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-oxo-7-phenylmethoxychromen-3-yl] (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 42632252
(4,7-dimethyl-2-oxochromen-5-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 6568570

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-5-methyl-9-oxoxanthen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of (1-hydroxy-5-methyl-9-oxoxanthen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 40944071) is (1-hydroxy-5-methyl-9-oxoxanthen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for (1-hydroxy-5-methyl-9-oxoxanthen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for (1-hydroxy-5-methyl-9-oxoxanthen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(O)c2c(=O)c3cccc(C)c3oc2c1.
What is the InChIKey of (1-hydroxy-5-methyl-9-oxoxanthen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is YKAQZWWZTUCFFG-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H25NO7/c1-6-15(24-22(28)31-23(3,4)5)21(27)29-13-10-16(25)18-17(11-13)30-20-12(2)8-7-9-14(20)19(18)26/h7-11,15,25H,6H2,1-5H3,(H,24,28)/t15-/m1/s1.
What are the key properties of (1-hydroxy-5-methyl-9-oxoxanthen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
(1-hydroxy-5-methyl-9-oxoxanthen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 427.45 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-5-methyl-9-oxoxanthen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 40944071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).