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

C12H15N3O4 — CID 61204569

IUPAC2-[(4-amino-4-oxobutyl)carbamoylamino]benzoic acid
SMILESNC(=O)CCCNC(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C12H15N3O4/c13-10(16)6-3-7-14-12(19)15-9-5-2-1-4-8(9)11(17)18/h1-2,4-5H,3,6-7H2,(H2,13,16)(H,17,18)(H2,14,15,19)
InChIKeyLAWRYPMLTCYHGI-UHFFFAOYSA-N
MW265.27 g/mol
LogP0.77
Rot. Bonds6

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

2-[(4-amino-4-oxobutyl)carbamoylamino]benzoic acid (PubChem CID 61204569) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 2-[(4-amino-4-oxobutyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-[(4-amino-4-oxobutyl)carbamoylamino]benzoic acid
PubChem CID61204569
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name2-[(4-amino-4-oxobutyl)carbamoylamino]benzoic acid
SMILESNC(=O)CCCNC(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C12H15N3O4/c13-10(16)6-3-7-14-12(19)15-9-5-2-1-4-8(9)11(17)18/h1-2,4-5H,3,6-7H2,(H2,13,16)(H,17,18)(H2,14,15,19)
InChIKeyLAWRYPMLTCYHGI-UHFFFAOYSA-N
XLogP0.77
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.77
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

3-[(5-amino-5-oxopentyl)carbamoylamino]-2-hydroxybenzoic acid
CID 106239093
2-[(4-amino-4-oxobutyl)carbamoylamino]-5-hydroxybenzoic acid
CID 61406098
2-(dodecylcarbamoylamino)benzoic acid
CID 150660429
2-[(4-amino-4-oxobutyl)carbamoylamino]-4-fluorobenzoic acid
CID 61205129
2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]benzoic acid
CID 106039159
2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]benzoic acid
CID 79380563
4-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoylamino]butanoic acid
CID 122079330
2-[2-(2-methylprop-2-enoylamino)ethylcarbamoylamino]benzoic acid
CID 20608041
2-[(5-amino-5-oxopentyl)carbamoylamino]-3-methylbenzoic acid
CID 106238863
3-(3-aminopropylcarbamoylamino)-2-methylbenzoic acid
CID 62947767
3-[(4-amino-4-oxobutyl)carbamoylamino]-4-bromobenzoic acid
CID 107814007
4-[(5-amino-5-oxopentyl)carbamoylamino]-3-hydroxybenzoic acid
CID 106238737

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-4-oxobutyl)carbamoylamino]benzoic acid?
The IUPAC name of 2-[(4-amino-4-oxobutyl)carbamoylamino]benzoic acid (CID 61204569) is 2-[(4-amino-4-oxobutyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 2-[(4-amino-4-oxobutyl)carbamoylamino]benzoic acid?
The canonical SMILES for 2-[(4-amino-4-oxobutyl)carbamoylamino]benzoic acid is NC(=O)CCCNC(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[(4-amino-4-oxobutyl)carbamoylamino]benzoic acid?
The InChIKey is LAWRYPMLTCYHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c13-10(16)6-3-7-14-12(19)15-9-5-2-1-4-8(9)11(17)18/h1-2,4-5H,3,6-7H2,(H2,13,16)(H,17,18)(H2,14,15,19).
What are the key properties of 2-[(4-amino-4-oxobutyl)carbamoylamino]benzoic acid?
2-[(4-amino-4-oxobutyl)carbamoylamino]benzoic acid has a molecular weight of 265.27 g/mol, XLogP of 0.77, 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]benzoic acid is sourced from PubChem (CID 61204569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).