methyl 2-bromo-3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoate

C9H18BrNO4 — CID 107866398

IUPACmethyl 2-bromo-3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoate
SMILESCCC(CO)(CO)NCC(Br)C(=O)OC
InChIInChI=1S/C9H18BrNO4/c1-3-9(5-12,6-13)11-4-7(10)8(14)15-2/h7,11-13H,3-6H2,1-2H3
InChIKeyHQWSOTRFOPXDKW-UHFFFAOYSA-N
MW284.15 g/mol
LogP-0.35
Rot. Bonds7

About methyl 2-bromo-3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoate

methyl 2-bromo-3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoate (PubChem CID 107866398) has the molecular formula C9H18BrNO4 and a molecular weight of 284.15 g/mol. Its IUPAC name is methyl 2-bromo-3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoate
PubChem CID107866398
Molecular FormulaC9H18BrNO4
Molecular Weight284.15 g/mol
Exact Mass283.04
IUPAC Namemethyl 2-bromo-3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoate
SMILESCCC(CO)(CO)NCC(Br)C(=O)OC
InChIInChI=1S/C9H18BrNO4/c1-3-9(5-12,6-13)11-4-7(10)8(14)15-2/h7,11-13H,3-6H2,1-2H3
InChIKeyHQWSOTRFOPXDKW-UHFFFAOYSA-N
XLogP-0.35
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoic acid
CID 107866370
ethyl 3-[3-(hydroxymethyl)pentan-3-ylamino]-2-methylpropanoate
CID 62517964
2-ethyl-2-(2-methylbutylamino)propane-1,3-diol
CID 103897103
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methoxypropanamide
CID 103891013
2-bromo-N-[3-(hydroxymethyl)pentan-3-yl]butanamide
CID 62856180
methyl 2-bromo-3-(3-methylbutanoylamino)propanoate
CID 103492559
2-ethyl-2-(2-ethylbutylamino)butan-1-ol
CID 62517481
2-(2,2-difluoroethylamino)-2-ethylbutan-1-ol
CID 62518519
methyl 2-bromo-3-(4-hydroxybutan-2-ylamino)propanoate
CID 103262216
methyl 2-bromo-3-(3,3-dimethylbutanoylamino)propanoate
CID 103492399
methyl 2-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 75525942
2-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]propanamide
CID 107906051

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoate?
The IUPAC name of methyl 2-bromo-3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoate (CID 107866398) is methyl 2-bromo-3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoate is CCC(CO)(CO)NCC(Br)C(=O)OC.
What is the InChIKey of methyl 2-bromo-3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoate?
The InChIKey is HQWSOTRFOPXDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO4/c1-3-9(5-12,6-13)11-4-7(10)8(14)15-2/h7,11-13H,3-6H2,1-2H3.
What are the key properties of methyl 2-bromo-3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoate?
methyl 2-bromo-3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoate has a molecular weight of 284.15 g/mol, XLogP of -0.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propanoate is sourced from PubChem (CID 107866398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).