methyl 3-(4-methyl-2-oxochromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C19H23NO6 — CID 23378462

IUPACmethyl 3-(4-methyl-2-oxochromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(Cc1ccc2oc(=O)cc(C)c2c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H23NO6/c1-11-8-16(21)25-15-7-6-12(9-13(11)15)10-14(17(22)24-5)20-18(23)26-19(2,3)4/h6-9,14H,10H2,1-5H3,(H,20,23)
InChIKeyAIRPXWNLSTZXJH-UHFFFAOYSA-N
MW361.39 g/mol
LogP2.71
Rot. Bonds4

About methyl 3-(4-methyl-2-oxochromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-(4-methyl-2-oxochromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 23378462) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is methyl 3-(4-methyl-2-oxochromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-methyl-2-oxochromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID23378462
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Namemethyl 3-(4-methyl-2-oxochromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(Cc1ccc2oc(=O)cc(C)c2c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H23NO6/c1-11-8-16(21)25-15-7-6-12(9-13(11)15)10-14(17(22)24-5)20-18(23)26-19(2,3)4/h6-9,14H,10H2,1-5H3,(H,20,23)
InChIKeyAIRPXWNLSTZXJH-UHFFFAOYSA-N
XLogP2.71
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
methyl (2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 42644536
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
(4,7-dimethyl-2-oxochromen-5-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 6568570
methane;methyl 3-[4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 160811097
methyl 3-(3-bromo-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 66719654
methyl 3-(4-hydroxy-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22571735
methyl (2S)-3-[2-(3-methyl-1-benzothiophen-2-yl)-1,3-benzoxazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102595534
(6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 6575756
methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15296560
methyl 3-[4-amino-3-(2-hydroxypropan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166462068

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methyl-2-oxochromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3-(4-methyl-2-oxochromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 23378462) is methyl 3-(4-methyl-2-oxochromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3-(4-methyl-2-oxochromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3-(4-methyl-2-oxochromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(Cc1ccc2oc(=O)cc(C)c2c1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-(4-methyl-2-oxochromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is AIRPXWNLSTZXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO6/c1-11-8-16(21)25-15-7-6-12(9-13(11)15)10-14(17(22)24-5)20-18(23)26-19(2,3)4/h6-9,14H,10H2,1-5H3,(H,20,23).
What are the key properties of methyl 3-(4-methyl-2-oxochromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3-(4-methyl-2-oxochromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 361.39 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methyl-2-oxochromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 23378462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).