3-(2-aminoethylcarbamoylamino)-2-hydroxybenzoic acid

C10H13N3O4 — CID 104833565

IUPAC3-(2-aminoethylcarbamoylamino)-2-hydroxybenzoic acid
SMILESNCCNC(=O)Nc1cccc(C(=O)O)c1O
InChIInChI=1S/C10H13N3O4/c11-4-5-12-10(17)13-7-3-1-2-6(8(7)14)9(15)16/h1-3,14H,4-5,11H2,(H,15,16)(H2,12,13,17)
InChIKeyWKTGBLMBBYJSRS-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.17
Rot. Bonds4

About 3-(2-aminoethylcarbamoylamino)-2-hydroxybenzoic acid

3-(2-aminoethylcarbamoylamino)-2-hydroxybenzoic acid (PubChem CID 104833565) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is 3-(2-aminoethylcarbamoylamino)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-(2-aminoethylcarbamoylamino)-2-hydroxybenzoic acid
PubChem CID104833565
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Name3-(2-aminoethylcarbamoylamino)-2-hydroxybenzoic acid
SMILESNCCNC(=O)Nc1cccc(C(=O)O)c1O
InChIInChI=1S/C10H13N3O4/c11-4-5-12-10(17)13-7-3-1-2-6(8(7)14)9(15)16/h1-3,14H,4-5,11H2,(H,15,16)(H2,12,13,17)
InChIKeyWKTGBLMBBYJSRS-UHFFFAOYSA-N
XLogP0.17
TPSA124.68 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-amino-5-oxopentyl)carbamoylamino]-2-hydroxybenzoic acid
CID 106239093
3-(benzylcarbamoylamino)-2-hydroxybenzoic acid
CID 104833448
2-hydroxy-3-[[2-(methylamino)-2-oxoethyl]carbamoylamino]benzoic acid
CID 113458472
2-hydroxy-3-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid
CID 106430779
3-(3-aminopropylcarbamoylamino)-2-methylbenzoic acid
CID 62947767
3-(2-but-3-enoxyethylcarbamoylamino)-2-hydroxybenzoic acid
CID 106405133
2-hydroxy-3-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 104833760
2-hydroxy-3-[2-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 104833640
3-(butan-2-ylcarbamoylamino)-2-hydroxybenzoic acid
CID 104833436
1-N,3-N-bis(2-aminoethyl)-2-hydroxybenzene-1,3-dicarboxamide
CID 12964331
2-hydroxy-3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid
CID 104833703
2-[(4-amino-4-oxobutyl)carbamoylamino]benzoic acid
CID 61204569

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethylcarbamoylamino)-2-hydroxybenzoic acid?
The IUPAC name of 3-(2-aminoethylcarbamoylamino)-2-hydroxybenzoic acid (CID 104833565) is 3-(2-aminoethylcarbamoylamino)-2-hydroxybenzoic acid.
What is the SMILES notation for 3-(2-aminoethylcarbamoylamino)-2-hydroxybenzoic acid?
The canonical SMILES for 3-(2-aminoethylcarbamoylamino)-2-hydroxybenzoic acid is NCCNC(=O)Nc1cccc(C(=O)O)c1O.
What is the InChIKey of 3-(2-aminoethylcarbamoylamino)-2-hydroxybenzoic acid?
The InChIKey is WKTGBLMBBYJSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4/c11-4-5-12-10(17)13-7-3-1-2-6(8(7)14)9(15)16/h1-3,14H,4-5,11H2,(H,15,16)(H2,12,13,17).
What are the key properties of 3-(2-aminoethylcarbamoylamino)-2-hydroxybenzoic acid?
3-(2-aminoethylcarbamoylamino)-2-hydroxybenzoic acid has a molecular weight of 239.23 g/mol, XLogP of 0.17, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylcarbamoylamino)-2-hydroxybenzoic acid is sourced from PubChem (CID 104833565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).