methyl 2-bromo-3-(3-methylbutanoylamino)propanoate

C9H16BrNO3 — CID 103492559

IUPACmethyl 2-bromo-3-(3-methylbutanoylamino)propanoate
SMILESCOC(=O)C(Br)CNC(=O)CC(C)C
InChIInChI=1S/C9H16BrNO3/c1-6(2)4-8(12)11-5-7(10)9(13)14-3/h6-7H,4-5H2,1-3H3,(H,11,12)
InChIKeyAGFOZRGUNZAQIV-UHFFFAOYSA-N
MW266.13 g/mol
LogP1.09
Rot. Bonds5

About methyl 2-bromo-3-(3-methylbutanoylamino)propanoate

methyl 2-bromo-3-(3-methylbutanoylamino)propanoate (PubChem CID 103492559) has the molecular formula C9H16BrNO3 and a molecular weight of 266.13 g/mol. Its IUPAC name is methyl 2-bromo-3-(3-methylbutanoylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(3-methylbutanoylamino)propanoate
PubChem CID103492559
Molecular FormulaC9H16BrNO3
Molecular Weight266.13 g/mol
Exact Mass265.03
IUPAC Namemethyl 2-bromo-3-(3-methylbutanoylamino)propanoate
SMILESCOC(=O)C(Br)CNC(=O)CC(C)C
InChIInChI=1S/C9H16BrNO3/c1-6(2)4-8(12)11-5-7(10)9(13)14-3/h6-7H,4-5H2,1-3H3,(H,11,12)
InChIKeyAGFOZRGUNZAQIV-UHFFFAOYSA-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 2-methyl-3-(3-methylbutanoylamino)propanoate
CID 59983678
methyl 2-bromo-3-(3,3-dimethylbutanoylamino)propanoate
CID 103492399
methyl 2-bromo-3-[[2-(1-methoxycyclobutyl)acetyl]amino]propanoate
CID 103558349
methyl 2-bromo-3-[3-(2,2-difluoroethoxy)propanoylamino]propanoate
CID 103492443
(2S)-2-amino-3-(3-methylbutanoylamino)propanoic acid
CID 169059714
N-(2-chloro-4-methylpentyl)-3-methylbutanamide
CID 107157282
methyl 2-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 75525942
methyl 2-bromo-3-[(2-phenoxyacetyl)amino]propanoate
CID 103492482
3-amino-N-(2-methoxypropyl)butanamide
CID 102695030
methyl 2-bromo-3-(6-methylheptan-2-ylamino)propanoate
CID 103247206
3-methyl-N-(2-methylpropyl)butanamide;propan-2-yl N-(2-methylpropyl)carbamate
CID 162127345
methyl 2-bromo-3-[(2-thiophen-2-ylacetyl)amino]propanoate
CID 103492522

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(3-methylbutanoylamino)propanoate?
The IUPAC name of methyl 2-bromo-3-(3-methylbutanoylamino)propanoate (CID 103492559) is methyl 2-bromo-3-(3-methylbutanoylamino)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(3-methylbutanoylamino)propanoate?
The canonical SMILES for methyl 2-bromo-3-(3-methylbutanoylamino)propanoate is COC(=O)C(Br)CNC(=O)CC(C)C.
What is the InChIKey of methyl 2-bromo-3-(3-methylbutanoylamino)propanoate?
The InChIKey is AGFOZRGUNZAQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO3/c1-6(2)4-8(12)11-5-7(10)9(13)14-3/h6-7H,4-5H2,1-3H3,(H,11,12).
What are the key properties of methyl 2-bromo-3-(3-methylbutanoylamino)propanoate?
methyl 2-bromo-3-(3-methylbutanoylamino)propanoate 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 2-bromo-3-(3-methylbutanoylamino)propanoate is sourced from PubChem (CID 103492559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).