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

C9H16BrNO3 — CID 25199247

IUPACmethyl (2S)-2-(3-bromopropanoylamino)-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)CCBr)C(C)C
InChIInChI=1S/C9H16BrNO3/c1-6(2)8(9(13)14-3)11-7(12)4-5-10/h6,8H,4-5H2,1-3H3,(H,11,12)/t8-/m0/s1
InChIKeyOXSNSEXXXQFGRV-QMMMGPOBSA-N
MW266.13 g/mol
LogP1.09
Rot. Bonds5

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

methyl (2S)-2-(3-bromopropanoylamino)-3-methylbutanoate (PubChem CID 25199247) has the molecular formula C9H16BrNO3 and a molecular weight of 266.13 g/mol. Its IUPAC name is methyl (2S)-2-(3-bromopropanoylamino)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(3-bromopropanoylamino)-3-methylbutanoate
PubChem CID25199247
Molecular FormulaC9H16BrNO3
Molecular Weight266.13 g/mol
Exact Mass265.03
IUPAC Namemethyl (2S)-2-(3-bromopropanoylamino)-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)CCBr)C(C)C
InChIInChI=1S/C9H16BrNO3/c1-6(2)8(9(13)14-3)11-7(12)4-5-10/h6,8H,4-5H2,1-3H3,(H,11,12)/t8-/m0/s1
InChIKeyOXSNSEXXXQFGRV-QMMMGPOBSA-N
XLogP1.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.13
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoyl]amino]-3-methylbutanoate
CID 177496792
methyl (2S)-2-(6-aminohexanoylamino)-3-methylbutanoate
CID 43707609
methyl 3-methyl-2-[4-(methylamino)butanoylamino]butanoate
CID 60841891
methyl (2S)-3-methyl-2-[4-(propan-2-ylamino)butanoylamino]butanoate
CID 54904401
methyl 2-(4-ethoxybutanoylamino)-3-methylbutanoate
CID 78975295
methyl 3-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoate
CID 86978264
methyl 2-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-methylbutanoate
CID 43422536
methyl 3-methyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]butanoate
CID 62623948
methyl 3-methyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoate
CID 78914945
methyl 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-methylbutanoate
CID 43408320
methyl 3-methyl-2-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]butanoate
CID 86977893
methyl 2-(2-bromopropanoylamino)-3-methylbutanoate
CID 82110652

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3-bromopropanoylamino)-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-(3-bromopropanoylamino)-3-methylbutanoate (CID 25199247) is methyl (2S)-2-(3-bromopropanoylamino)-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-(3-bromopropanoylamino)-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-(3-bromopropanoylamino)-3-methylbutanoate is COC(=O)[C@@H](NC(=O)CCBr)C(C)C.
What is the InChIKey of methyl (2S)-2-(3-bromopropanoylamino)-3-methylbutanoate?
The InChIKey is OXSNSEXXXQFGRV-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16BrNO3/c1-6(2)8(9(13)14-3)11-7(12)4-5-10/h6,8H,4-5H2,1-3H3,(H,11,12)/t8-/m0/s1.
What are the key properties of methyl (2S)-2-(3-bromopropanoylamino)-3-methylbutanoate?
methyl (2S)-2-(3-bromopropanoylamino)-3-methylbutanoate has a molecular weight of 266.13 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(3-bromopropanoylamino)-3-methylbutanoate is sourced from PubChem (CID 25199247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).