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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Related Compounds

methyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-3-methylbutanoate
CID 944009
methyl 2-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoate
CID 3702816
(9,10-dioxoanthracen-1-yl)thiourea
CID 82030669
methyl 2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylbutanoate
CID 3567135
methyl 4-[(9,10-dioxoanthracen-1-yl)carbamoyl]benzoate
CID 4138390
2-bromo-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 24884684
3-[(9,10-dioxoanthracen-1-yl)amino]propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 54198656
methyl (2R)-2-[[2-[[8-[[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]acetyl]amino]-9,10-dioxoanthracen-1-yl]amino]-2-oxoethyl]amino]-4-methylpentanoate
CID 46244695
1-(1-aminoethylamino)anthracene-9,10-dione
CID 150877100
methyl (2S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-methylbutanoate
CID 101224489
methyl 2-[[2-[(2-ethylphenyl)carbamoylamino]-3-methylbutanoyl]amino]propanoate
CID 22210278
N-(9,10-dioxoanthracen-1-yl)-2-[[(1R)-2-methyl-1-phenylpropyl]amino]acetamide
CID 9131839

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).