methyl 2,5-bis[(2-bromoacetyl)amino]pentanoate

C10H16Br2N2O4 — CID 144871728

IUPACmethyl 2,5-bis[(2-bromoacetyl)amino]pentanoate
SMILESCOC(=O)C(CCCNC(=O)CBr)NC(=O)CBr
InChIInChI=1S/C10H16Br2N2O4/c1-18-10(17)7(14-9(16)6-12)3-2-4-13-8(15)5-11/h7H,2-6H2,1H3,(H,13,15)(H,14,16)
InChIKeyGYTNUMGOWCHKRT-UHFFFAOYSA-N
MW388.06 g/mol
LogP0.33
Rot. Bonds8

About methyl 2,5-bis[(2-bromoacetyl)amino]pentanoate

methyl 2,5-bis[(2-bromoacetyl)amino]pentanoate (PubChem CID 144871728) has the molecular formula C10H16Br2N2O4 and a molecular weight of 388.06 g/mol. Its IUPAC name is methyl 2,5-bis[(2-bromoacetyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl 2,5-bis[(2-bromoacetyl)amino]pentanoate
PubChem CID144871728
Molecular FormulaC10H16Br2N2O4
Molecular Weight388.06 g/mol
Exact Mass385.95
IUPAC Namemethyl 2,5-bis[(2-bromoacetyl)amino]pentanoate
SMILESCOC(=O)C(CCCNC(=O)CBr)NC(=O)CBr
InChIInChI=1S/C10H16Br2N2O4/c1-18-10(17)7(14-9(16)6-12)3-2-4-13-8(15)5-11/h7H,2-6H2,1H3,(H,13,15)(H,14,16)
InChIKeyGYTNUMGOWCHKRT-UHFFFAOYSA-N
XLogP0.33
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.06
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,6-bis(hexanoylamino)hexanoate
CID 102032738
6-[(2-bromoacetyl)amino]-2-methylhexanoic acid
CID 118167390
(2S)-5-[(2-bromoacetyl)amino]-N-[2-[(2-chloroacetyl)amino]ethyl]-2-methylpentanamide
CID 118136977
methyl (2S)-2,6-bis(methoxycarbonylamino)hexanoate
CID 11219607
2-[3-[(2-bromoacetyl)amino]propanoylamino]-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid
CID 155175640
methyl (2R)-2,6-bis[(2-phenoxyacetyl)amino]hexanoate
CID 7897076
N-[2-[2-[2-[3-[2-[2-[2,5-bis[(2-bromoacetyl)amino]pentanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethyl]tetradecanamide;ethane
CID 144871745
methyl (2S)-2-(methylamino)-6-(4-sulfanylbutanoylamino)hexanoate
CID 58895159
methyl 6-acetamido-2-(methylamino)hexanoate
CID 78438016
16-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-16-oxohexadecanoic acid
CID 88929631
methyl 6-[[2-[2-[2-[2-[[1-amino-2,6-bis[[2-[2-[2-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]hexylidene]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[2-[2-[2-[2-[2,6-bis[[2-[2-[2-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoate
CID 58701325
[(2S)-4-bromo-1-methoxy-1-oxobutan-2-yl]carbamic acid
CID 87565954

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-bis[(2-bromoacetyl)amino]pentanoate?
The IUPAC name of methyl 2,5-bis[(2-bromoacetyl)amino]pentanoate (CID 144871728) is methyl 2,5-bis[(2-bromoacetyl)amino]pentanoate.
What is the SMILES notation for methyl 2,5-bis[(2-bromoacetyl)amino]pentanoate?
The canonical SMILES for methyl 2,5-bis[(2-bromoacetyl)amino]pentanoate is COC(=O)C(CCCNC(=O)CBr)NC(=O)CBr.
What is the InChIKey of methyl 2,5-bis[(2-bromoacetyl)amino]pentanoate?
The InChIKey is GYTNUMGOWCHKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16Br2N2O4/c1-18-10(17)7(14-9(16)6-12)3-2-4-13-8(15)5-11/h7H,2-6H2,1H3,(H,13,15)(H,14,16).
What are the key properties of methyl 2,5-bis[(2-bromoacetyl)amino]pentanoate?
methyl 2,5-bis[(2-bromoacetyl)amino]pentanoate has a molecular weight of 388.06 g/mol, XLogP of 0.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-bis[(2-bromoacetyl)amino]pentanoate is sourced from PubChem (CID 144871728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).