3-hydroxy-4-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]benzoic acid

C13H17N3O5 — CID 61201369

IUPAC3-hydroxy-4-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]benzoic acid
SMILESCCCNC(=O)CNC(=O)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C13H17N3O5/c1-2-5-14-11(18)7-15-13(21)16-9-4-3-8(12(19)20)6-10(9)17/h3-4,6,17H,2,5,7H2,1H3,(H,14,18)(H,19,20)(H2,15,16,21)
InChIKeyQNPUNMULKXIAQV-UHFFFAOYSA-N
MW295.30 g/mol
LogP0.74
Rot. Bonds6

About 3-hydroxy-4-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]benzoic acid

3-hydroxy-4-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]benzoic acid (PubChem CID 61201369) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 3-hydroxy-4-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]benzoic acid
PubChem CID61201369
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name3-hydroxy-4-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]benzoic acid
SMILESCCCNC(=O)CNC(=O)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C13H17N3O5/c1-2-5-14-11(18)7-15-13(21)16-9-4-3-8(12(19)20)6-10(9)17/h3-4,6,17H,2,5,7H2,1H3,(H,14,18)(H,19,20)(H2,15,16,21)
InChIKeyQNPUNMULKXIAQV-UHFFFAOYSA-N
XLogP0.74
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.74
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-hydroxy-4-(propylcarbamoylamino)benzoic acid
CID 60829260
3-hydroxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]benzoic acid
CID 61181802
4-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-3-hydroxybenzoic acid
CID 61202694
3-methyl-4-(propylcarbamoylamino)benzoic acid
CID 28785867
4-[(5-amino-5-oxopentyl)carbamoylamino]-3-hydroxybenzoic acid
CID 106238737
4-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]-3-hydroxybenzoic acid
CID 106239371
3-hydroxy-4-[(2-methylsulfanylacetyl)amino]benzoic acid
CID 60826514
4-methoxy-3-(propylcarbamoylamino)benzoic acid
CID 63744455
4-(2-but-3-enoxyethylcarbamoylamino)-3-hydroxybenzoic acid
CID 106404872
2-methyl-5-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]benzoic acid
CID 63653190
3-hydroxy-4-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
CID 62523745
3-hydroxy-4-[(2-methoxyacetyl)amino]benzoic acid
CID 61277367

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]benzoic acid?
The IUPAC name of 3-hydroxy-4-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]benzoic acid (CID 61201369) is 3-hydroxy-4-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]benzoic acid.
What is the SMILES notation for 3-hydroxy-4-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]benzoic acid?
The canonical SMILES for 3-hydroxy-4-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]benzoic acid is CCCNC(=O)CNC(=O)Nc1ccc(C(=O)O)cc1O.
What is the InChIKey of 3-hydroxy-4-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]benzoic acid?
The InChIKey is QNPUNMULKXIAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-2-5-14-11(18)7-15-13(21)16-9-4-3-8(12(19)20)6-10(9)17/h3-4,6,17H,2,5,7H2,1H3,(H,14,18)(H,19,20)(H2,15,16,21).
What are the key properties of 3-hydroxy-4-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]benzoic acid?
3-hydroxy-4-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]benzoic acid has a molecular weight of 295.30 g/mol, XLogP of 0.74, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 61201369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).