methyl 2-amino-3-[bis(2-amino-2-oxoethyl)amino]benzoate

C12H16N4O4 — CID 115545965

IUPACmethyl 2-amino-3-[bis(2-amino-2-oxoethyl)amino]benzoate
SMILESCOC(=O)c1cccc(N(CC(N)=O)CC(N)=O)c1N
InChIInChI=1S/C12H16N4O4/c1-20-12(19)7-3-2-4-8(11(7)15)16(5-9(13)17)6-10(14)18/h2-4H,5-6,15H2,1H3,(H2,13,17)(H2,14,18)
InChIKeyXDWRMKGURFQJSL-UHFFFAOYSA-N
MW280.28 g/mol
LogP-1.17
Rot. Bonds6

About methyl 2-amino-3-[bis(2-amino-2-oxoethyl)amino]benzoate

methyl 2-amino-3-[bis(2-amino-2-oxoethyl)amino]benzoate (PubChem CID 115545965) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is methyl 2-amino-3-[bis(2-amino-2-oxoethyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[bis(2-amino-2-oxoethyl)amino]benzoate
PubChem CID115545965
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Namemethyl 2-amino-3-[bis(2-amino-2-oxoethyl)amino]benzoate
SMILESCOC(=O)c1cccc(N(CC(N)=O)CC(N)=O)c1N
InChIInChI=1S/C12H16N4O4/c1-20-12(19)7-3-2-4-8(11(7)15)16(5-9(13)17)6-10(14)18/h2-4H,5-6,15H2,1H3,(H2,13,17)(H2,14,18)
InChIKeyXDWRMKGURFQJSL-UHFFFAOYSA-N
XLogP-1.17
TPSA141.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-1.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-3-[(2-amino-2-oxoethyl)-butylamino]benzoate
CID 115545550
methyl 2-amino-3-[2-(dimethylamino)ethyl-propylamino]benzoate
CID 115545739
methyl 2-amino-3-[benzyl(ethyl)amino]benzoate
CID 115544694
2-(2-amino-N-(2-amino-2-oxoethyl)-3-methylanilino)acetamide
CID 114041266
methyl 3-amino-2-[(2-amino-2-oxoethyl)-ethylamino]benzoate
CID 103103931
methyl 2-amino-3-[[2-(ethylamino)-2-oxoethyl]-methylamino]benzoate
CID 115545415
2-amino-3-methoxycarbonylbenzoic acid
CID 2794812
methyl 2-amino-3-[methyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate
CID 115545185
methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
CID 167435975
methyl 2-amino-3-(4-methoxy-N-methylanilino)benzoate
CID 115545752
methyl 2-amino-3-[methyl-[(4-methylphenyl)methyl]amino]benzoate
CID 115544640
methyl 2-amino-3-propanoylbenzoate
CID 134648415

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[bis(2-amino-2-oxoethyl)amino]benzoate?
The IUPAC name of methyl 2-amino-3-[bis(2-amino-2-oxoethyl)amino]benzoate (CID 115545965) is methyl 2-amino-3-[bis(2-amino-2-oxoethyl)amino]benzoate.
What is the SMILES notation for methyl 2-amino-3-[bis(2-amino-2-oxoethyl)amino]benzoate?
The canonical SMILES for methyl 2-amino-3-[bis(2-amino-2-oxoethyl)amino]benzoate is COC(=O)c1cccc(N(CC(N)=O)CC(N)=O)c1N.
What is the InChIKey of methyl 2-amino-3-[bis(2-amino-2-oxoethyl)amino]benzoate?
The InChIKey is XDWRMKGURFQJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-20-12(19)7-3-2-4-8(11(7)15)16(5-9(13)17)6-10(14)18/h2-4H,5-6,15H2,1H3,(H2,13,17)(H2,14,18).
What are the key properties of methyl 2-amino-3-[bis(2-amino-2-oxoethyl)amino]benzoate?
methyl 2-amino-3-[bis(2-amino-2-oxoethyl)amino]benzoate has a molecular weight of 280.28 g/mol, XLogP of -1.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[bis(2-amino-2-oxoethyl)amino]benzoate is sourced from PubChem (CID 115545965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).