methyl (2R)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-2-phenylacetate

C24H23NO5 — CID 142457303

IUPACmethyl (2R)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-2-phenylacetate
SMILESCOC(=O)[C@H](NC(=O)CCCC1=C(C)C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C24H23NO5/c1-15-17(23(28)19-12-7-6-11-18(19)22(15)27)13-8-14-20(26)25-21(24(29)30-2)16-9-4-3-5-10-16/h3-7,9-12,21H,8,13-14H2,1-2H3,(H,25,26)/t21-/m1/s1
InChIKeyYFIAIUKVFYZIJO-OAQYLSRUSA-N
MW405.45 g/mol
LogP3.58
Rot. Bonds7

About methyl (2R)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-2-phenylacetate

methyl (2R)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-2-phenylacetate (PubChem CID 142457303) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is methyl (2R)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-2-phenylacetate
PubChem CID142457303
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Namemethyl (2R)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-2-phenylacetate
SMILESCOC(=O)[C@H](NC(=O)CCCC1=C(C)C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C24H23NO5/c1-15-17(23(28)19-12-7-6-11-18(19)22(15)27)13-8-14-20(26)25-21(24(29)30-2)16-9-4-3-5-10-16/h3-7,9-12,21H,8,13-14H2,1-2H3,(H,25,26)/t21-/m1/s1
InChIKeyYFIAIUKVFYZIJO-OAQYLSRUSA-N
XLogP3.58
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-2-phenylacetate?
The IUPAC name of methyl (2R)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-2-phenylacetate (CID 142457303) is methyl (2R)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-2-phenylacetate.
What is the SMILES notation for methyl (2R)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-2-phenylacetate?
The canonical SMILES for methyl (2R)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-2-phenylacetate is COC(=O)[C@H](NC(=O)CCCC1=C(C)C(=O)c2ccccc2C1=O)c1ccccc1.
What is the InChIKey of methyl (2R)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-2-phenylacetate?
The InChIKey is YFIAIUKVFYZIJO-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H23NO5/c1-15-17(23(28)19-12-7-6-11-18(19)22(15)27)13-8-14-20(26)25-21(24(29)30-2)16-9-4-3-5-10-16/h3-7,9-12,21H,8,13-14H2,1-2H3,(H,25,26)/t21-/m1/s1.
What are the key properties of methyl (2R)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-2-phenylacetate?
methyl (2R)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-2-phenylacetate has a molecular weight of 405.45 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-2-phenylacetate is sourced from PubChem (CID 142457303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).