[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate

C20H15ClN2O6 — CID 7980488

IUPAC[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
SMILESCNC(=O)NC(=O)[C@@H](C)OC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H15ClN2O6/c1-9(18(26)23-20(28)22-2)29-19(27)13-8-7-12-14(15(13)21)17(25)11-6-4-3-5-10(11)16(12)24/h3-9H,1-2H3,(H2,22,23,26,28)/t9-/m1/s1
InChIKeyJVVZZIXMLMJLQD-SECBINFHSA-N
MW414.80 g/mol
LogP2.12
Rot. Bonds3

About [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate

[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate (PubChem CID 7980488) has the molecular formula C20H15ClN2O6 and a molecular weight of 414.80 g/mol. Its IUPAC name is [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
PubChem CID7980488
Molecular FormulaC20H15ClN2O6
Molecular Weight414.80 g/mol
Exact Mass414.06
IUPAC Name[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
SMILESCNC(=O)NC(=O)[C@@H](C)OC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H15ClN2O6/c1-9(18(26)23-20(28)22-2)29-19(27)13-8-7-12-14(15(13)21)17(25)11-6-4-3-5-10(11)16(12)24/h3-9H,1-2H3,(H2,22,23,26,28)/t9-/m1/s1
InChIKeyJVVZZIXMLMJLQD-SECBINFHSA-N
XLogP2.12
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.80
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 42972946
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 55417486
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 42968491
1-O-methyl 2-O-[1-(methylcarbamoylamino)-1-oxopropan-2-yl] benzene-1,2-dicarboxylate
CID 56504468
[1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 16521495
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8526457
[(1S)-2-oxo-1,2-diphenylethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 97081046
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-phenoxybenzoate
CID 7760772
[2-(2-methylpropylamino)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 16521496
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 16523243
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 7602760
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
CID 7466276

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate (CID 7980488) is [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate is CNC(=O)NC(=O)[C@@H](C)OC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O.
What is the InChIKey of [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is JVVZZIXMLMJLQD-SECBINFHSA-N. The full InChI is InChI=1S/C20H15ClN2O6/c1-9(18(26)23-20(28)22-2)29-19(27)13-8-7-12-14(15(13)21)17(25)11-6-4-3-5-10(11)16(12)24/h3-9H,1-2H3,(H2,22,23,26,28)/t9-/m1/s1.
What are the key properties of [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate?
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 414.80 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 7980488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).