3-amino-4-[bis(2-amino-2-oxoethyl)amino]benzoic acid

C11H14N4O4 — CID 55154919

IUPAC3-amino-4-[bis(2-amino-2-oxoethyl)amino]benzoic acid
SMILESNC(=O)CN(CC(N)=O)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C11H14N4O4/c12-7-3-6(11(18)19)1-2-8(7)15(4-9(13)16)5-10(14)17/h1-3H,4-5,12H2,(H2,13,16)(H2,14,17)(H,18,19)
InChIKeyFSKIXHGMKOBMPO-UHFFFAOYSA-N
MW266.26 g/mol
LogP-1.26
Rot. Bonds6

About 3-amino-4-[bis(2-amino-2-oxoethyl)amino]benzoic acid

3-amino-4-[bis(2-amino-2-oxoethyl)amino]benzoic acid (PubChem CID 55154919) has the molecular formula C11H14N4O4 and a molecular weight of 266.26 g/mol. Its IUPAC name is 3-amino-4-[bis(2-amino-2-oxoethyl)amino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[bis(2-amino-2-oxoethyl)amino]benzoic acid
PubChem CID55154919
Molecular FormulaC11H14N4O4
Molecular Weight266.26 g/mol
Exact Mass266.10
IUPAC Name3-amino-4-[bis(2-amino-2-oxoethyl)amino]benzoic acid
SMILESNC(=O)CN(CC(N)=O)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C11H14N4O4/c12-7-3-6(11(18)19)1-2-8(7)15(4-9(13)16)5-10(14)17/h1-3H,4-5,12H2,(H2,13,16)(H2,14,17)(H,18,19)
InChIKeyFSKIXHGMKOBMPO-UHFFFAOYSA-N
XLogP-1.26
TPSA152.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 5-1.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]benzoic acid
CID 55003908
3-amino-4-(dibutylamino)benzoic acid
CID 22096622
methyl 3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]benzoate
CID 103103939
3-amino-4-[ethyl(methyl)amino]benzoic acid
CID 60990166
3-amino-4-[ethyl(2-ethylsulfonylethyl)amino]benzoic acid
CID 63119018
3-amino-4-[ethyl(3-fluoropropyl)amino]benzoic acid
CID 81105948
3-amino-4-[[2-(butylamino)-2-oxoethyl]-ethylamino]benzoic acid
CID 63119071
3-amino-4-[(2-amino-2-oxoethyl)-butylamino]-N-methylbenzamide
CID 82988450
3-amino-4-[ethyl-[(4-methylphenyl)methyl]amino]benzoic acid
CID 63119000
3-amino-4-[(1-amino-1-oxobutan-2-yl)-methylamino]benzoic acid
CID 63117706
3-amino-4-[(2-amino-2-oxoethyl)-methylsulfamoyl]benzoic acid
CID 81471119
3-amino-4-[[ethyl(methyl)carbamoyl]-methylamino]benzoic acid
CID 79159795

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[bis(2-amino-2-oxoethyl)amino]benzoic acid?
The IUPAC name of 3-amino-4-[bis(2-amino-2-oxoethyl)amino]benzoic acid (CID 55154919) is 3-amino-4-[bis(2-amino-2-oxoethyl)amino]benzoic acid.
What is the SMILES notation for 3-amino-4-[bis(2-amino-2-oxoethyl)amino]benzoic acid?
The canonical SMILES for 3-amino-4-[bis(2-amino-2-oxoethyl)amino]benzoic acid is NC(=O)CN(CC(N)=O)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[bis(2-amino-2-oxoethyl)amino]benzoic acid?
The InChIKey is FSKIXHGMKOBMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4/c12-7-3-6(11(18)19)1-2-8(7)15(4-9(13)16)5-10(14)17/h1-3H,4-5,12H2,(H2,13,16)(H2,14,17)(H,18,19).
What are the key properties of 3-amino-4-[bis(2-amino-2-oxoethyl)amino]benzoic acid?
3-amino-4-[bis(2-amino-2-oxoethyl)amino]benzoic acid has a molecular weight of 266.26 g/mol, XLogP of -1.26, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[bis(2-amino-2-oxoethyl)amino]benzoic acid is sourced from PubChem (CID 55154919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).