ethyl 2-[[(2S)-2,4-dibromobutanoyl]amino]acetate

C8H13Br2NO3 — CID 129394839

IUPACethyl 2-[[(2S)-2,4-dibromobutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@@H](Br)CCBr
InChIInChI=1S/C8H13Br2NO3/c1-2-14-7(12)5-11-8(13)6(10)3-4-9/h6H,2-5H2,1H3,(H,11,13)/t6-/m0/s1
InChIKeyUTOBIGIPSJPXEX-LURJTMIESA-N
MW331.00 g/mol
LogP1.21
Rot. Bonds6

About ethyl 2-[[(2S)-2,4-dibromobutanoyl]amino]acetate

ethyl 2-[[(2S)-2,4-dibromobutanoyl]amino]acetate (PubChem CID 129394839) has the molecular formula C8H13Br2NO3 and a molecular weight of 331.00 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2,4-dibromobutanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2,4-dibromobutanoyl]amino]acetate
PubChem CID129394839
Molecular FormulaC8H13Br2NO3
Molecular Weight331.00 g/mol
Exact Mass328.93
IUPAC Nameethyl 2-[[(2S)-2,4-dibromobutanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@@H](Br)CCBr
InChIInChI=1S/C8H13Br2NO3/c1-2-14-7(12)5-11-8(13)6(10)3-4-9/h6H,2-5H2,1H3,(H,11,13)/t6-/m0/s1
InChIKeyUTOBIGIPSJPXEX-LURJTMIESA-N
XLogP1.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.00
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(2S)-2,4-dibromobutanoyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(2,2-difluoroacetyl)amino]acetate
CID 103514329
ethyl 2-[[(2S)-2-aminopentanoyl]amino]acetate
CID 107568770
(2-ethoxy-2-oxoethyl)carbamic acid
CID 18800943
ethyl 2-[[(2S)-2-(carbamoylamino)propanoyl]amino]acetate
CID 101162412
ethyl 2-(2-methylsulfonylpropanoylamino)acetate
CID 115589392
3-amino-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoic acid
CID 560349
ethyl 2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetate
CID 5095988
ethyl 2-(carbamoyl(15N)amino)acetate
CID 46781708
(2-ethoxy-2-oxoethyl)carbamothioic S-acid
CID 123218548
ethyl 2-[[2-amino-2-(4-methylphenyl)acetyl]amino]acetate;hydrochloride
CID 120667027
ethyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 14236082
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]acetate
CID 14236081

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2,4-dibromobutanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(2S)-2,4-dibromobutanoyl]amino]acetate (CID 129394839) is ethyl 2-[[(2S)-2,4-dibromobutanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(2S)-2,4-dibromobutanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(2S)-2,4-dibromobutanoyl]amino]acetate is CCOC(=O)CNC(=O)[C@@H](Br)CCBr.
What is the InChIKey of ethyl 2-[[(2S)-2,4-dibromobutanoyl]amino]acetate?
The InChIKey is UTOBIGIPSJPXEX-LURJTMIESA-N. The full InChI is InChI=1S/C8H13Br2NO3/c1-2-14-7(12)5-11-8(13)6(10)3-4-9/h6H,2-5H2,1H3,(H,11,13)/t6-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2,4-dibromobutanoyl]amino]acetate?
ethyl 2-[[(2S)-2,4-dibromobutanoyl]amino]acetate has a molecular weight of 331.00 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2,4-dibromobutanoyl]amino]acetate is sourced from PubChem (CID 129394839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).