2-[(4-amino-4-oxobutyl)carbamoylamino]-5-hydroxybenzoic acid

C12H15N3O5 — CID 61406098

IUPAC2-[(4-amino-4-oxobutyl)carbamoylamino]-5-hydroxybenzoic acid
SMILESNC(=O)CCCNC(=O)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C12H15N3O5/c13-10(17)2-1-5-14-12(20)15-9-4-3-7(16)6-8(9)11(18)19/h3-4,6,16H,1-2,5H2,(H2,13,17)(H,18,19)(H2,14,15,20)
InChIKeyZOYILROBLAODDM-UHFFFAOYSA-N
MW281.27 g/mol
LogP0.48
Rot. Bonds6

About 2-[(4-amino-4-oxobutyl)carbamoylamino]-5-hydroxybenzoic acid

2-[(4-amino-4-oxobutyl)carbamoylamino]-5-hydroxybenzoic acid (PubChem CID 61406098) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-[(4-amino-4-oxobutyl)carbamoylamino]-5-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[(4-amino-4-oxobutyl)carbamoylamino]-5-hydroxybenzoic acid
PubChem CID61406098
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name2-[(4-amino-4-oxobutyl)carbamoylamino]-5-hydroxybenzoic acid
SMILESNC(=O)CCCNC(=O)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C12H15N3O5/c13-10(17)2-1-5-14-12(20)15-9-4-3-7(16)6-8(9)11(18)19/h3-4,6,16H,1-2,5H2,(H2,13,17)(H,18,19)(H2,14,15,20)
InChIKeyZOYILROBLAODDM-UHFFFAOYSA-N
XLogP0.48
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 50.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(4-amino-4-oxobutyl)carbamoylamino]-5-hydroxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-amino-4-oxobutyl)carbamoylamino]benzoic acid
CID 61204569
2-[(4-amino-4-oxobutyl)carbamoylamino]-4-fluorobenzoic acid
CID 61205129
4-[(5-amino-5-oxopentyl)carbamoylamino]-3-hydroxybenzoic acid
CID 106238737
2-[2-(dimethylamino)ethylcarbamoylamino]-5-hydroxybenzoic acid
CID 61405753
5-hydroxy-2-(2-methylsulfonylethylcarbamoylamino)benzoic acid
CID 61406140
3-[(5-amino-5-oxopentyl)carbamoylamino]-2-hydroxybenzoic acid
CID 106239093
2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-5-hydroxybenzoic acid
CID 62636191
2-(3-acetamidopropanoylamino)-5-hydroxybenzoic acid
CID 61405990
3-[(4-amino-4-oxobutyl)carbamoylamino]-4-bromobenzoic acid
CID 107814007
2-(butylcarbamoylamino)-5-methoxybenzoic acid
CID 115411198
2-(3-aminopropanoylamino)-5-hydroxybenzoic acid
CID 61405791
1-(2-chloro-4-hydroxyphenyl)-3-[6-[(2-chloro-4-hydroxyphenyl)carbamoylamino]hexyl]urea
CID 4520797

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-4-oxobutyl)carbamoylamino]-5-hydroxybenzoic acid?
The IUPAC name of 2-[(4-amino-4-oxobutyl)carbamoylamino]-5-hydroxybenzoic acid (CID 61406098) is 2-[(4-amino-4-oxobutyl)carbamoylamino]-5-hydroxybenzoic acid.
What is the SMILES notation for 2-[(4-amino-4-oxobutyl)carbamoylamino]-5-hydroxybenzoic acid?
The canonical SMILES for 2-[(4-amino-4-oxobutyl)carbamoylamino]-5-hydroxybenzoic acid is NC(=O)CCCNC(=O)Nc1ccc(O)cc1C(=O)O.
What is the InChIKey of 2-[(4-amino-4-oxobutyl)carbamoylamino]-5-hydroxybenzoic acid?
The InChIKey is ZOYILROBLAODDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c13-10(17)2-1-5-14-12(20)15-9-4-3-7(16)6-8(9)11(18)19/h3-4,6,16H,1-2,5H2,(H2,13,17)(H,18,19)(H2,14,15,20).
What are the key properties of 2-[(4-amino-4-oxobutyl)carbamoylamino]-5-hydroxybenzoic acid?
2-[(4-amino-4-oxobutyl)carbamoylamino]-5-hydroxybenzoic acid has a molecular weight of 281.27 g/mol, XLogP of 0.48, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-4-oxobutyl)carbamoylamino]-5-hydroxybenzoic acid is sourced from PubChem (CID 61406098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).