methyl 2-(2-bromopropanoylamino)-3-methylbutanoate

C9H16BrNO3 — CID 82110652

IUPACmethyl 2-(2-bromopropanoylamino)-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)C(C)Br)C(C)C
InChIInChI=1S/C9H16BrNO3/c1-5(2)7(9(13)14-4)11-8(12)6(3)10/h5-7H,1-4H3,(H,11,12)
InChIKeyODBBQSBZWOSFLQ-UHFFFAOYSA-N
MW266.13 g/mol
LogP1.08
Rot. Bonds4

About methyl 2-(2-bromopropanoylamino)-3-methylbutanoate

methyl 2-(2-bromopropanoylamino)-3-methylbutanoate (PubChem CID 82110652) has the molecular formula C9H16BrNO3 and a molecular weight of 266.13 g/mol. Its IUPAC name is methyl 2-(2-bromopropanoylamino)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(2-bromopropanoylamino)-3-methylbutanoate
PubChem CID82110652
Molecular FormulaC9H16BrNO3
Molecular Weight266.13 g/mol
Exact Mass265.03
IUPAC Namemethyl 2-(2-bromopropanoylamino)-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)C(C)Br)C(C)C
InChIInChI=1S/C9H16BrNO3/c1-5(2)7(9(13)14-4)11-8(12)6(3)10/h5-7H,1-4H3,(H,11,12)
InChIKeyODBBQSBZWOSFLQ-UHFFFAOYSA-N
XLogP1.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.13
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-(2-bromopropanoylamino)-3-methylbutanoate 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 (2S)-2-[[(2R,3R)-2,3-dihydroxy-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]amino]-3-methylbutanoate
CID 102349924
methyl (2S)-2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-3-methylbutanoate
CID 113353339
methyl (2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoate
CID 57114090
methyl (2S)-2-[(2-amino-3-methoxypropanoyl)amino]-3-methylbutanoate
CID 81083004
methyl (2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoate
CID 43707626
methyl 3-methyl-2-(propan-2-ylcarbamoylamino)butanoate
CID 4662809
methyl (2S)-2-[[(2R)-2-aminopentanoyl]amino]-3-methylbutanoate
CID 107568571
methyl (2S)-2-(dimethylcarbamoylamino)-3-methylbutanoate
CID 124511602
methyl (2S)-2-(3-bromopropanoylamino)-3-methylbutanoate
CID 25199247
methyl 2-hydrazinyl-3-methylbutanoate
CID 55279143
methyl (2S)-2-[[6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoyl]amino]-3-methylbutanoate
CID 177496792
methyl (2R)-3-methyl-2-(propan-2-ylamino)butanoate
CID 59435909

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromopropanoylamino)-3-methylbutanoate?
The IUPAC name of methyl 2-(2-bromopropanoylamino)-3-methylbutanoate (CID 82110652) is methyl 2-(2-bromopropanoylamino)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(2-bromopropanoylamino)-3-methylbutanoate?
The canonical SMILES for methyl 2-(2-bromopropanoylamino)-3-methylbutanoate is COC(=O)C(NC(=O)C(C)Br)C(C)C.
What is the InChIKey of methyl 2-(2-bromopropanoylamino)-3-methylbutanoate?
The InChIKey is ODBBQSBZWOSFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO3/c1-5(2)7(9(13)14-4)11-8(12)6(3)10/h5-7H,1-4H3,(H,11,12).
What are the key properties of methyl 2-(2-bromopropanoylamino)-3-methylbutanoate?
methyl 2-(2-bromopropanoylamino)-3-methylbutanoate has a molecular weight of 266.13 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromopropanoylamino)-3-methylbutanoate is sourced from PubChem (CID 82110652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).