2-[amino(carbamoyl)amino]-5-[4-[amino(carbamoyl)amino]-3-carboxyphenyl]benzoic acid

C16H16N6O6 — CID 174797193

IUPAC2-[amino(carbamoyl)amino]-5-[4-[amino(carbamoyl)amino]-3-carboxyphenyl]benzoic acid
SMILESNC(=O)N(N)c1ccc(-c2ccc(N(N)C(N)=O)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C16H16N6O6/c17-15(27)21(19)11-3-1-7(5-9(11)13(23)24)8-2-4-12(22(20)16(18)28)10(6-8)14(25)26/h1-6H,19-20H2,(H2,17,27)(H2,18,28)(H,23,24)(H,25,26)
InChIKeyAGCKMETVLFCYAT-UHFFFAOYSA-N
MW388.34 g/mol
LogP0.27
Rot. Bonds5

About 2-[amino(carbamoyl)amino]-5-[4-[amino(carbamoyl)amino]-3-carboxyphenyl]benzoic acid

2-[amino(carbamoyl)amino]-5-[4-[amino(carbamoyl)amino]-3-carboxyphenyl]benzoic acid (PubChem CID 174797193) has the molecular formula C16H16N6O6 and a molecular weight of 388.34 g/mol. Its IUPAC name is 2-[amino(carbamoyl)amino]-5-[4-[amino(carbamoyl)amino]-3-carboxyphenyl]benzoic acid.

Molecular Properties

Compound Name2-[amino(carbamoyl)amino]-5-[4-[amino(carbamoyl)amino]-3-carboxyphenyl]benzoic acid
PubChem CID174797193
Molecular FormulaC16H16N6O6
Molecular Weight388.34 g/mol
Exact Mass388.11
IUPAC Name2-[amino(carbamoyl)amino]-5-[4-[amino(carbamoyl)amino]-3-carboxyphenyl]benzoic acid
SMILESNC(=O)N(N)c1ccc(-c2ccc(N(N)C(N)=O)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C16H16N6O6/c17-15(27)21(19)11-3-1-7(5-9(11)13(23)24)8-2-4-12(22(20)16(18)28)10(6-8)14(25)26/h1-6H,19-20H2,(H2,17,27)(H2,18,28)(H,23,24)(H,25,26)
InChIKeyAGCKMETVLFCYAT-UHFFFAOYSA-N
XLogP0.27
TPSA219.30 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.34
LogP ≤ 50.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[amino(carbamoyl)amino]-5-[4-[amino(carbamoyl)amino]-3-carboxyphenyl]benzoic acid?
The IUPAC name of 2-[amino(carbamoyl)amino]-5-[4-[amino(carbamoyl)amino]-3-carboxyphenyl]benzoic acid (CID 174797193) is 2-[amino(carbamoyl)amino]-5-[4-[amino(carbamoyl)amino]-3-carboxyphenyl]benzoic acid.
What is the SMILES notation for 2-[amino(carbamoyl)amino]-5-[4-[amino(carbamoyl)amino]-3-carboxyphenyl]benzoic acid?
The canonical SMILES for 2-[amino(carbamoyl)amino]-5-[4-[amino(carbamoyl)amino]-3-carboxyphenyl]benzoic acid is NC(=O)N(N)c1ccc(-c2ccc(N(N)C(N)=O)c(C(=O)O)c2)cc1C(=O)O.
What is the InChIKey of 2-[amino(carbamoyl)amino]-5-[4-[amino(carbamoyl)amino]-3-carboxyphenyl]benzoic acid?
The InChIKey is AGCKMETVLFCYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O6/c17-15(27)21(19)11-3-1-7(5-9(11)13(23)24)8-2-4-12(22(20)16(18)28)10(6-8)14(25)26/h1-6H,19-20H2,(H2,17,27)(H2,18,28)(H,23,24)(H,25,26).
What are the key properties of 2-[amino(carbamoyl)amino]-5-[4-[amino(carbamoyl)amino]-3-carboxyphenyl]benzoic acid?
2-[amino(carbamoyl)amino]-5-[4-[amino(carbamoyl)amino]-3-carboxyphenyl]benzoic acid has a molecular weight of 388.34 g/mol, XLogP of 0.27, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(carbamoyl)amino]-5-[4-[amino(carbamoyl)amino]-3-carboxyphenyl]benzoic acid is sourced from PubChem (CID 174797193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).