methyl 4-(2-bromobutanoylamino)butanoate

C9H16BrNO3 — CID 62855279

IUPACmethyl 4-(2-bromobutanoylamino)butanoate
SMILESCCC(Br)C(=O)NCCCC(=O)OC
InChIInChI=1S/C9H16BrNO3/c1-3-7(10)9(13)11-6-4-5-8(12)14-2/h7H,3-6H2,1-2H3,(H,11,13)
InChIKeyPMFMBKVUFREJRE-UHFFFAOYSA-N
MW266.13 g/mol
LogP1.23
Rot. Bonds6

About methyl 4-(2-bromobutanoylamino)butanoate

methyl 4-(2-bromobutanoylamino)butanoate (PubChem CID 62855279) has the molecular formula C9H16BrNO3 and a molecular weight of 266.13 g/mol. Its IUPAC name is methyl 4-(2-bromobutanoylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-bromobutanoylamino)butanoate
PubChem CID62855279
Molecular FormulaC9H16BrNO3
Molecular Weight266.13 g/mol
Exact Mass265.03
IUPAC Namemethyl 4-(2-bromobutanoylamino)butanoate
SMILESCCC(Br)C(=O)NCCCC(=O)OC
InChIInChI=1S/C9H16BrNO3/c1-3-7(10)9(13)11-6-4-5-8(12)14-2/h7H,3-6H2,1-2H3,(H,11,13)
InChIKeyPMFMBKVUFREJRE-UHFFFAOYSA-N
XLogP1.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.13
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-(2-bromobutanoylamino)butanoate 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

methyl 4-[(4-methoxy-4-oxobutyl)amino]-4-oxobutanoate
CID 108808749
methyl 4-[(2-amino-3-methoxypropanoyl)amino]butanoate
CID 81089164
methyl 4-[[(2R)-2-hydroxyoctanoyl]amino]butanoate
CID 129411650
methyl 6-[[(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyheptanoyl]amino]hexanoate
CID 138373878
methyl 4-(tridecanoylamino)butanoate
CID 101398455
methyl 4-(ethylamino)butanoate;dihydrochloride
CID 174870876
methyl 3-(2-aminobutanoylamino)propanoate
CID 61252896
methyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 62734856
methyl 4-[(2-amino-2-ethylbutanoyl)amino]butanoate
CID 79815089
methyl 6-(2-aminopropanoylamino)hexanoate;hydrochloride
CID 119269481
methyl 4-(2-methylbutan-2-yloxycarbonylamino)butanoate
CID 90076099
dimethyl pentanedioate;hydrochloride
CID 175168861

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-bromobutanoylamino)butanoate?
The IUPAC name of methyl 4-(2-bromobutanoylamino)butanoate (CID 62855279) is methyl 4-(2-bromobutanoylamino)butanoate.
What is the SMILES notation for methyl 4-(2-bromobutanoylamino)butanoate?
The canonical SMILES for methyl 4-(2-bromobutanoylamino)butanoate is CCC(Br)C(=O)NCCCC(=O)OC.
What is the InChIKey of methyl 4-(2-bromobutanoylamino)butanoate?
The InChIKey is PMFMBKVUFREJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO3/c1-3-7(10)9(13)11-6-4-5-8(12)14-2/h7H,3-6H2,1-2H3,(H,11,13).
What are the key properties of methyl 4-(2-bromobutanoylamino)butanoate?
methyl 4-(2-bromobutanoylamino)butanoate has a molecular weight of 266.13 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-bromobutanoylamino)butanoate is sourced from PubChem (CID 62855279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).