methyl 2-bromo-3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanoate

C11H21BrN2O3 — CID 81100726

IUPACmethyl 2-bromo-3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanoate
SMILESCCN(CC(=O)NC(C)C)CC(Br)C(=O)OC
InChIInChI=1S/C11H21BrN2O3/c1-5-14(6-9(12)11(16)17-4)7-10(15)13-8(2)3/h8-9H,5-7H2,1-4H3,(H,13,15)
InChIKeyWJLOIDBWHULZEU-UHFFFAOYSA-N
MW309.20 g/mol
LogP0.77
Rot. Bonds7

About methyl 2-bromo-3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanoate

methyl 2-bromo-3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanoate (PubChem CID 81100726) has the molecular formula C11H21BrN2O3 and a molecular weight of 309.20 g/mol. Its IUPAC name is methyl 2-bromo-3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanoate
PubChem CID81100726
Molecular FormulaC11H21BrN2O3
Molecular Weight309.20 g/mol
Exact Mass308.07
IUPAC Namemethyl 2-bromo-3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanoate
SMILESCCN(CC(=O)NC(C)C)CC(Br)C(=O)OC
InChIInChI=1S/C11H21BrN2O3/c1-5-14(6-9(12)11(16)17-4)7-10(15)13-8(2)3/h8-9H,5-7H2,1-4H3,(H,13,15)
InChIKeyWJLOIDBWHULZEU-UHFFFAOYSA-N
XLogP0.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-3-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]propanoate
CID 81099763
methyl 2-bromo-3-[ethyl(2-methoxyethyl)amino]propanoate
CID 81099300
methyl 3-[bis(3-methylbutyl)amino]-2-bromopropanoate
CID 114011184
methyl 3-[bis(2-hydroxyethyl)amino]-2-bromopropanoate
CID 81099922
methyl 3-[bis(2-methoxyethyl)amino]-2-bromopropanoate
CID 81099418
2-[ethyl-(2-hydroxy-2-phenylethyl)amino]-N-propan-2-ylacetamide
CID 110880161
2-[(2-cyano-3,3,3-trifluoropropyl)-ethylamino]-N-propan-2-ylacetamide
CID 103367802
2-[ethyl(2-methylpropyl)amino]acetohydrazide
CID 63574008
2-[carbamoyl(ethyl)amino]-N-propan-2-ylacetamide
CID 60703127
ethyl N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]carbamate
CID 60652174
2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 78787831
methyl (2R)-3-[ethyl-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]amino]-2-methylpropanoate
CID 98753918

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanoate?
The IUPAC name of methyl 2-bromo-3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanoate (CID 81100726) is methyl 2-bromo-3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanoate is CCN(CC(=O)NC(C)C)CC(Br)C(=O)OC.
What is the InChIKey of methyl 2-bromo-3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanoate?
The InChIKey is WJLOIDBWHULZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrN2O3/c1-5-14(6-9(12)11(16)17-4)7-10(15)13-8(2)3/h8-9H,5-7H2,1-4H3,(H,13,15).
What are the key properties of methyl 2-bromo-3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanoate?
methyl 2-bromo-3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanoate has a molecular weight of 309.20 g/mol, XLogP of 0.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanoate is sourced from PubChem (CID 81100726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).