4-[(3-methylperoxyphenyl)carbamoylamino]butanoic acid

C12H16N2O5 — CID 88964429

IUPAC4-[(3-methylperoxyphenyl)carbamoylamino]butanoic acid
SMILESCOOc1cccc(NC(=O)NCCCC(=O)O)c1
InChIInChI=1S/C12H16N2O5/c1-18-19-10-5-2-4-9(8-10)14-12(17)13-7-3-6-11(15)16/h2,4-5,8H,3,6-7H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyBUYXRQOUNPPSKX-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.61
Rot. Bonds7

About 4-[(3-methylperoxyphenyl)carbamoylamino]butanoic acid

4-[(3-methylperoxyphenyl)carbamoylamino]butanoic acid (PubChem CID 88964429) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 4-[(3-methylperoxyphenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3-methylperoxyphenyl)carbamoylamino]butanoic acid
PubChem CID88964429
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name4-[(3-methylperoxyphenyl)carbamoylamino]butanoic acid
SMILESCOOc1cccc(NC(=O)NCCCC(=O)O)c1
InChIInChI=1S/C12H16N2O5/c1-18-19-10-5-2-4-9(8-10)14-12(17)13-7-3-6-11(15)16/h2,4-5,8H,3,6-7H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyBUYXRQOUNPPSKX-UHFFFAOYSA-N
XLogP1.61
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 4-[(3-methylperoxyphenyl)carbamoylamino]butanoic 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

4-[(3-prop-2-enoxyphenyl)carbamoylamino]butanoic acid
CID 122077767
5-[(3-methoxycarbonylphenyl)carbamoylamino]pentanoic acid
CID 58757430
4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid
CID 61407882
2-[3-(3-methoxypropylcarbamoylamino)phenoxy]acetic acid
CID 61196148
4-[[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]carbamoylamino]butanoic acid
CID 122075528
4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 28511821
6-[(3-chlorophenyl)carbamoylamino]hexanoic acid
CID 13414912
methyl 6-[[3-(trifluoromethoxy)phenyl]carbamoylamino]hexanoate
CID 87007664
4-[(4-ethyl-3-methoxyphenyl)carbamoylamino]butanoic acid
CID 122094954
[3-(3-methoxypropylcarbamoylamino)phenyl] acetate
CID 108865105
4-[(4-bromo-3-methoxyphenyl)carbamoylamino]butanoic acid
CID 82859610
2-[3-(2-methoxyethylcarbamoylamino)phenoxy]acetic acid
CID 61186992

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylperoxyphenyl)carbamoylamino]butanoic acid?
The IUPAC name of 4-[(3-methylperoxyphenyl)carbamoylamino]butanoic acid (CID 88964429) is 4-[(3-methylperoxyphenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(3-methylperoxyphenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 4-[(3-methylperoxyphenyl)carbamoylamino]butanoic acid is COOc1cccc(NC(=O)NCCCC(=O)O)c1.
What is the InChIKey of 4-[(3-methylperoxyphenyl)carbamoylamino]butanoic acid?
The InChIKey is BUYXRQOUNPPSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-18-19-10-5-2-4-9(8-10)14-12(17)13-7-3-6-11(15)16/h2,4-5,8H,3,6-7H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 4-[(3-methylperoxyphenyl)carbamoylamino]butanoic acid?
4-[(3-methylperoxyphenyl)carbamoylamino]butanoic acid has a molecular weight of 268.27 g/mol, XLogP of 1.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylperoxyphenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 88964429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).