methyl 2-bromo-3-(3,3-dimethylbutanoylamino)propanoate

C10H18BrNO3 — CID 103492399

IUPACmethyl 2-bromo-3-(3,3-dimethylbutanoylamino)propanoate
SMILESCOC(=O)C(Br)CNC(=O)CC(C)(C)C
InChIInChI=1S/C10H18BrNO3/c1-10(2,3)5-8(13)12-6-7(11)9(14)15-4/h7H,5-6H2,1-4H3,(H,12,13)
InChIKeyBWPNBVWECPYDEB-UHFFFAOYSA-N
MW280.16 g/mol
LogP1.48
Rot. Bonds4

About methyl 2-bromo-3-(3,3-dimethylbutanoylamino)propanoate

methyl 2-bromo-3-(3,3-dimethylbutanoylamino)propanoate (PubChem CID 103492399) has the molecular formula C10H18BrNO3 and a molecular weight of 280.16 g/mol. Its IUPAC name is methyl 2-bromo-3-(3,3-dimethylbutanoylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(3,3-dimethylbutanoylamino)propanoate
PubChem CID103492399
Molecular FormulaC10H18BrNO3
Molecular Weight280.16 g/mol
Exact Mass279.05
IUPAC Namemethyl 2-bromo-3-(3,3-dimethylbutanoylamino)propanoate
SMILESCOC(=O)C(Br)CNC(=O)CC(C)(C)C
InChIInChI=1S/C10H18BrNO3/c1-10(2,3)5-8(13)12-6-7(11)9(14)15-4/h7H,5-6H2,1-4H3,(H,12,13)
InChIKeyBWPNBVWECPYDEB-UHFFFAOYSA-N
XLogP1.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 51.48
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-bromo-3-(3-methylbutanoylamino)propanoate
CID 103492559
methyl 2-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 75525942
N-(2-bromo-4,4-dimethylpentyl)-3,3-dimethylbutanamide
CID 107156617
methyl 3-[(3-amino-3-methylbutanoyl)amino]-2-hydroxypropanoate
CID 107222707
N-(2-bromo-3-ethylpentyl)-3,3-dimethylbutanamide
CID 106288532
N-(2-bromo-2-cyclopropylethyl)-3,3-dimethylbutanamide
CID 114315961
methyl 2-bromo-3-[[2-(1-methoxycyclobutyl)acetyl]amino]propanoate
CID 103558349
methyl 2-bromo-3-[3-(2,2-difluoroethoxy)propanoylamino]propanoate
CID 103492443
methyl 2-bromo-3-[(2-phenoxyacetyl)amino]propanoate
CID 103492482
4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 107214917
N-[2-(2-hydroxypropylamino)-2-oxoethyl]-3,3-dimethylbutanamide
CID 110902978
N-(2,3-dihydroxypropyl)-3,3-dimethylbutanamide;ethane
CID 142322932

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(3,3-dimethylbutanoylamino)propanoate?
The IUPAC name of methyl 2-bromo-3-(3,3-dimethylbutanoylamino)propanoate (CID 103492399) is methyl 2-bromo-3-(3,3-dimethylbutanoylamino)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(3,3-dimethylbutanoylamino)propanoate?
The canonical SMILES for methyl 2-bromo-3-(3,3-dimethylbutanoylamino)propanoate is COC(=O)C(Br)CNC(=O)CC(C)(C)C.
What is the InChIKey of methyl 2-bromo-3-(3,3-dimethylbutanoylamino)propanoate?
The InChIKey is BWPNBVWECPYDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNO3/c1-10(2,3)5-8(13)12-6-7(11)9(14)15-4/h7H,5-6H2,1-4H3,(H,12,13).
What are the key properties of methyl 2-bromo-3-(3,3-dimethylbutanoylamino)propanoate?
methyl 2-bromo-3-(3,3-dimethylbutanoylamino)propanoate has a molecular weight of 280.16 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(3,3-dimethylbutanoylamino)propanoate is sourced from PubChem (CID 103492399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).