2-[(4-amino-4-oxobutyl)carbamoylamino]-4-fluorobenzoic acid

C12H14FN3O4 — CID 61205129

IUPAC2-[(4-amino-4-oxobutyl)carbamoylamino]-4-fluorobenzoic acid
SMILESNC(=O)CCCNC(=O)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C12H14FN3O4/c13-7-3-4-8(11(18)19)9(6-7)16-12(20)15-5-1-2-10(14)17/h3-4,6H,1-2,5H2,(H2,14,17)(H,18,19)(H2,15,16,20)
InChIKeyJGYMBIMVXDWHCD-UHFFFAOYSA-N
MW283.26 g/mol
LogP0.91
Rot. Bonds6

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

2-[(4-amino-4-oxobutyl)carbamoylamino]-4-fluorobenzoic acid (PubChem CID 61205129) has the molecular formula C12H14FN3O4 and a molecular weight of 283.26 g/mol. Its IUPAC name is 2-[(4-amino-4-oxobutyl)carbamoylamino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(4-amino-4-oxobutyl)carbamoylamino]-4-fluorobenzoic acid
PubChem CID61205129
Molecular FormulaC12H14FN3O4
Molecular Weight283.26 g/mol
Exact Mass283.10
IUPAC Name2-[(4-amino-4-oxobutyl)carbamoylamino]-4-fluorobenzoic acid
SMILESNC(=O)CCCNC(=O)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C12H14FN3O4/c13-7-3-4-8(11(18)19)9(6-7)16-12(20)15-5-1-2-10(14)17/h3-4,6H,1-2,5H2,(H2,14,17)(H,18,19)(H2,15,16,20)
InChIKeyJGYMBIMVXDWHCD-UHFFFAOYSA-N
XLogP0.91
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.26
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-amino-4-oxobutyl)carbamoylamino]benzoic acid
CID 61204569
2-[(4-amino-4-oxobutyl)carbamoylamino]-5-hydroxybenzoic acid
CID 61406098
4-fluoro-2-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid
CID 61202622
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-fluorobenzoic acid
CID 61199325
2-(3-aminopropanoylamino)-4-fluorobenzoic acid
CID 61157930
4-[(4-fluoro-2-iodophenyl)carbamoylamino]butanoic acid
CID 79766348
5-fluoro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
CID 63957731
N-(4-amino-4-oxobutyl)-4-fluoro-2-methylbenzamide
CID 112702489
4-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 61185795
3-[(5-amino-5-oxopentyl)carbamoylamino]-2-hydroxybenzoic acid
CID 106239093
4-[(5-amino-5-oxopentyl)carbamoylamino]-3-hydroxybenzoic acid
CID 106238737
3-[(4-amino-4-oxobutyl)carbamoylamino]-4-bromobenzoic acid
CID 107814007

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-4-oxobutyl)carbamoylamino]-4-fluorobenzoic acid?
The IUPAC name of 2-[(4-amino-4-oxobutyl)carbamoylamino]-4-fluorobenzoic acid (CID 61205129) is 2-[(4-amino-4-oxobutyl)carbamoylamino]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[(4-amino-4-oxobutyl)carbamoylamino]-4-fluorobenzoic acid?
The canonical SMILES for 2-[(4-amino-4-oxobutyl)carbamoylamino]-4-fluorobenzoic acid is NC(=O)CCCNC(=O)Nc1cc(F)ccc1C(=O)O.
What is the InChIKey of 2-[(4-amino-4-oxobutyl)carbamoylamino]-4-fluorobenzoic acid?
The InChIKey is JGYMBIMVXDWHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O4/c13-7-3-4-8(11(18)19)9(6-7)16-12(20)15-5-1-2-10(14)17/h3-4,6H,1-2,5H2,(H2,14,17)(H,18,19)(H2,15,16,20).
What are the key properties of 2-[(4-amino-4-oxobutyl)carbamoylamino]-4-fluorobenzoic acid?
2-[(4-amino-4-oxobutyl)carbamoylamino]-4-fluorobenzoic acid has a molecular weight of 283.26 g/mol, XLogP of 0.91, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-4-oxobutyl)carbamoylamino]-4-fluorobenzoic acid is sourced from PubChem (CID 61205129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).