4-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-3-hydroxybenzoic acid

C13H15N3O5 — CID 61202694

IUPAC4-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-3-hydroxybenzoic acid
SMILESO=C(CNC(=O)Nc1ccc(C(=O)O)cc1O)NC1CC1
InChIInChI=1S/C13H15N3O5/c17-10-5-7(12(19)20)1-4-9(10)16-13(21)14-6-11(18)15-8-2-3-8/h1,4-5,8,17H,2-3,6H2,(H,15,18)(H,19,20)(H2,14,16,21)
InChIKeyOJOXTADYBPMBOO-UHFFFAOYSA-N
MW293.28 g/mol
LogP0.49
Rot. Bonds5

About 4-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-3-hydroxybenzoic acid

4-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-3-hydroxybenzoic acid (PubChem CID 61202694) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is 4-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-3-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-3-hydroxybenzoic acid
PubChem CID61202694
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name4-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-3-hydroxybenzoic acid
SMILESO=C(CNC(=O)Nc1ccc(C(=O)O)cc1O)NC1CC1
InChIInChI=1S/C13H15N3O5/c17-10-5-7(12(19)20)1-4-9(10)16-13(21)14-6-11(18)15-8-2-3-8/h1,4-5,8,17H,2-3,6H2,(H,15,18)(H,19,20)(H2,14,16,21)
InChIKeyOJOXTADYBPMBOO-UHFFFAOYSA-N
XLogP0.49
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 50.49
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-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-4-fluorobenzoic acid
CID 61202693
3-hydroxy-4-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]benzoic acid
CID 61201369
3-hydroxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]benzoic acid
CID 61181802
3-hydroxy-4-(propylcarbamoylamino)benzoic acid
CID 60829260
4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-methylbenzoic acid
CID 63212554
N-cyclopropyl-2-[(2,3-dichlorophenyl)carbamoylamino]acetamide
CID 47133418
3-hydroxy-4-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
CID 61223435
4-[(5-amino-5-oxopentyl)carbamoylamino]-3-hydroxybenzoic acid
CID 106238737
3-hydroxy-4-[(2-methylsulfanylacetyl)amino]benzoic acid
CID 60826514
4-(1-cyclopropylbutan-2-ylcarbamoylamino)-3-hydroxybenzoic acid
CID 63996353
4-(2-but-3-enoxyethylcarbamoylamino)-3-hydroxybenzoic acid
CID 106404872
N-[2-(cyclopropylamino)-2-oxoethyl]-3-hydroxy-4-methoxybenzamide
CID 79601075

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-3-hydroxybenzoic acid?
The IUPAC name of 4-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-3-hydroxybenzoic acid (CID 61202694) is 4-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-3-hydroxybenzoic acid.
What is the SMILES notation for 4-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-3-hydroxybenzoic acid?
The canonical SMILES for 4-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-3-hydroxybenzoic acid is O=C(CNC(=O)Nc1ccc(C(=O)O)cc1O)NC1CC1.
What is the InChIKey of 4-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-3-hydroxybenzoic acid?
The InChIKey is OJOXTADYBPMBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c17-10-5-7(12(19)20)1-4-9(10)16-13(21)14-6-11(18)15-8-2-3-8/h1,4-5,8,17H,2-3,6H2,(H,15,18)(H,19,20)(H2,14,16,21).
What are the key properties of 4-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-3-hydroxybenzoic acid?
4-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-3-hydroxybenzoic acid has a molecular weight of 293.28 g/mol, XLogP of 0.49, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-3-hydroxybenzoic acid is sourced from PubChem (CID 61202694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).