methyl 2-[(9,10-dioxoanthracen-1-yl)carbamoylamino]-3-methylbutanoate

C21H20N2O5 — CID 4839814

IUPACmethyl 2-[(9,10-dioxoanthracen-1-yl)carbamoylamino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O)C(C)C
InChIInChI=1S/C21H20N2O5/c1-11(2)17(20(26)28-3)23-21(27)22-15-10-6-9-14-16(15)19(25)13-8-5-4-7-12(13)18(14)24/h4-11,17H,1-3H3,(H2,22,23,27)
InChIKeySLECOVMRPXFJPX-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.78
Rot. Bonds4

About methyl 2-[(9,10-dioxoanthracen-1-yl)carbamoylamino]-3-methylbutanoate

methyl 2-[(9,10-dioxoanthracen-1-yl)carbamoylamino]-3-methylbutanoate (PubChem CID 4839814) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is methyl 2-[(9,10-dioxoanthracen-1-yl)carbamoylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(9,10-dioxoanthracen-1-yl)carbamoylamino]-3-methylbutanoate
PubChem CID4839814
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Namemethyl 2-[(9,10-dioxoanthracen-1-yl)carbamoylamino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O)C(C)C
InChIInChI=1S/C21H20N2O5/c1-11(2)17(20(26)28-3)23-21(27)22-15-10-6-9-14-16(15)19(25)13-8-5-4-7-12(13)18(14)24/h4-11,17H,1-3H3,(H2,22,23,27)
InChIKeySLECOVMRPXFJPX-UHFFFAOYSA-N
XLogP2.78
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.78
H-Bond Donors ≤ 52
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 2-[(9,10-dioxoanthracen-1-yl)carbamoylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(9,10-dioxoanthracen-1-yl)carbamoylamino]-3-methylbutanoate (CID 4839814) is methyl 2-[(9,10-dioxoanthracen-1-yl)carbamoylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(9,10-dioxoanthracen-1-yl)carbamoylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(9,10-dioxoanthracen-1-yl)carbamoylamino]-3-methylbutanoate is COC(=O)C(NC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O)C(C)C.
What is the InChIKey of methyl 2-[(9,10-dioxoanthracen-1-yl)carbamoylamino]-3-methylbutanoate?
The InChIKey is SLECOVMRPXFJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-11(2)17(20(26)28-3)23-21(27)22-15-10-6-9-14-16(15)19(25)13-8-5-4-7-12(13)18(14)24/h4-11,17H,1-3H3,(H2,22,23,27).
What are the key properties of methyl 2-[(9,10-dioxoanthracen-1-yl)carbamoylamino]-3-methylbutanoate?
methyl 2-[(9,10-dioxoanthracen-1-yl)carbamoylamino]-3-methylbutanoate has a molecular weight of 380.40 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(9,10-dioxoanthracen-1-yl)carbamoylamino]-3-methylbutanoate is sourced from PubChem (CID 4839814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).