bis(2-amino-6-carbamoylphenyl) 2,3-dihydroxybutanedioate

C18H18N4O8 — CID 174596966

IUPACbis(2-amino-6-carbamoylphenyl) 2,3-dihydroxybutanedioate
SMILESNC(=O)c1cccc(N)c1OC(=O)C(O)C(O)C(=O)Oc1c(N)cccc1C(N)=O
InChIInChI=1S/C18H18N4O8/c19-9-5-1-3-7(15(21)25)13(9)29-17(27)11(23)12(24)18(28)30-14-8(16(22)26)4-2-6-10(14)20/h1-6,11-12,23-24H,19-20H2,(H2,21,25)(H2,22,26)
InChIKeyUUQASVBKOMOJHN-UHFFFAOYSA-N
MW418.36 g/mol
LogP-1.72
Rot. Bonds7

About bis(2-amino-6-carbamoylphenyl) 2,3-dihydroxybutanedioate

bis(2-amino-6-carbamoylphenyl) 2,3-dihydroxybutanedioate (PubChem CID 174596966) has the molecular formula C18H18N4O8 and a molecular weight of 418.36 g/mol. Its IUPAC name is bis(2-amino-6-carbamoylphenyl) 2,3-dihydroxybutanedioate.

Molecular Properties

Compound Namebis(2-amino-6-carbamoylphenyl) 2,3-dihydroxybutanedioate
PubChem CID174596966
Molecular FormulaC18H18N4O8
Molecular Weight418.36 g/mol
Exact Mass418.11
IUPAC Namebis(2-amino-6-carbamoylphenyl) 2,3-dihydroxybutanedioate
SMILESNC(=O)c1cccc(N)c1OC(=O)C(O)C(O)C(=O)Oc1c(N)cccc1C(N)=O
InChIInChI=1S/C18H18N4O8/c19-9-5-1-3-7(15(21)25)13(9)29-17(27)11(23)12(24)18(28)30-14-8(16(22)26)4-2-6-10(14)20/h1-6,11-12,23-24H,19-20H2,(H2,21,25)(H2,22,26)
InChIKeyUUQASVBKOMOJHN-UHFFFAOYSA-N
XLogP-1.72
TPSA231.28 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.36
LogP ≤ 5-1.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

bis(7-carbamoyl-1H-indol-3-yl) 2,3-dihydroxybutanedioate
CID 67634758
3-amino-2-naphthalen-1-yloxybenzamide
CID 115935620
3-amino-2-cyclopentyloxybenzamide
CID 112579558
3-amino-2-(3-chloro-2-fluorophenoxy)benzamide
CID 116689745
3-amino-2-(6-hydroxyhexoxy)benzamide
CID 114011440
2,3-diaminobenzamide;hydrochloride
CID 118989521
2,3-diaminobenzamide;dihydrochloride
CID 53422807
3-amino-2-(1-cyanopropoxy)benzamide
CID 107873452
3-amino-2-nonoxybenzamide
CID 107873437
bis(2-aminobenzamide);platinum(2+)
CID 50912239
3-amino-2-(2-bromo-5-fluorophenoxy)benzamide
CID 112579924
3-amino-2-(4-ethylphenoxy)benzamide
CID 112579580

Frequently Asked Questions

What is the IUPAC name of bis(2-amino-6-carbamoylphenyl) 2,3-dihydroxybutanedioate?
The IUPAC name of bis(2-amino-6-carbamoylphenyl) 2,3-dihydroxybutanedioate (CID 174596966) is bis(2-amino-6-carbamoylphenyl) 2,3-dihydroxybutanedioate.
What is the SMILES notation for bis(2-amino-6-carbamoylphenyl) 2,3-dihydroxybutanedioate?
The canonical SMILES for bis(2-amino-6-carbamoylphenyl) 2,3-dihydroxybutanedioate is NC(=O)c1cccc(N)c1OC(=O)C(O)C(O)C(=O)Oc1c(N)cccc1C(N)=O.
What is the InChIKey of bis(2-amino-6-carbamoylphenyl) 2,3-dihydroxybutanedioate?
The InChIKey is UUQASVBKOMOJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O8/c19-9-5-1-3-7(15(21)25)13(9)29-17(27)11(23)12(24)18(28)30-14-8(16(22)26)4-2-6-10(14)20/h1-6,11-12,23-24H,19-20H2,(H2,21,25)(H2,22,26).
What are the key properties of bis(2-amino-6-carbamoylphenyl) 2,3-dihydroxybutanedioate?
bis(2-amino-6-carbamoylphenyl) 2,3-dihydroxybutanedioate has a molecular weight of 418.36 g/mol, XLogP of -1.72, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-amino-6-carbamoylphenyl) 2,3-dihydroxybutanedioate is sourced from PubChem (CID 174596966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).