[[(2S)-5-amino-1-bromo-5-oxopentan-2-yl]amino] acetate

C7H13BrN2O3 — CID 142663399

IUPAC[[(2S)-5-amino-1-bromo-5-oxopentan-2-yl]amino] acetate
SMILESCC(=O)ON[C@H](CBr)CCC(N)=O
InChIInChI=1S/C7H13BrN2O3/c1-5(11)13-10-6(4-8)2-3-7(9)12/h6,10H,2-4H2,1H3,(H2,9,12)/t6-/m0/s1
InChIKeyVUTIMSRZCINZJD-LURJTMIESA-N
MW253.10 g/mol
LogP0.08
Rot. Bonds6

About [[(2S)-5-amino-1-bromo-5-oxopentan-2-yl]amino] acetate

[[(2S)-5-amino-1-bromo-5-oxopentan-2-yl]amino] acetate (PubChem CID 142663399) has the molecular formula C7H13BrN2O3 and a molecular weight of 253.10 g/mol. Its IUPAC name is [[(2S)-5-amino-1-bromo-5-oxopentan-2-yl]amino] acetate.

Molecular Properties

Compound Name[[(2S)-5-amino-1-bromo-5-oxopentan-2-yl]amino] acetate
PubChem CID142663399
Molecular FormulaC7H13BrN2O3
Molecular Weight253.10 g/mol
Exact Mass252.01
IUPAC Name[[(2S)-5-amino-1-bromo-5-oxopentan-2-yl]amino] acetate
SMILESCC(=O)ON[C@H](CBr)CCC(N)=O
InChIInChI=1S/C7H13BrN2O3/c1-5(11)13-10-6(4-8)2-3-7(9)12/h6,10H,2-4H2,1H3,(H2,9,12)/t6-/m0/s1
InChIKeyVUTIMSRZCINZJD-LURJTMIESA-N
XLogP0.08
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.10
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-acetamido-5-hydroxypentanamide
CID 123414269
4-oxopentanamide;zirconium
CID 174464202
butanediamide;ethane;molecular hydrogen
CID 144732954
CID 158833027
CID 158833027
(3-amino-3-oxopropyl) acetate
CID 19981550
N,2-dimethylpentanediamide;ethane
CID 145111022
tert-butyl N-[(2S)-1,5-diamino-5-oxopentan-2-yl]carbamate
CID 176793158
butanediamide;molybdenum
CID 161333962
butanediamide;hydrobromide
CID 158484059
(5S)-5-acetamido-4-oxohexanamide;ethane
CID 144964683
(4S)-5-oxo-4-(propan-2-ylamino)hexanamide
CID 170374158
4-oxopentanamide;titanium
CID 174475766

Frequently Asked Questions

What is the IUPAC name of [[(2S)-5-amino-1-bromo-5-oxopentan-2-yl]amino] acetate?
The IUPAC name of [[(2S)-5-amino-1-bromo-5-oxopentan-2-yl]amino] acetate (CID 142663399) is [[(2S)-5-amino-1-bromo-5-oxopentan-2-yl]amino] acetate.
What is the SMILES notation for [[(2S)-5-amino-1-bromo-5-oxopentan-2-yl]amino] acetate?
The canonical SMILES for [[(2S)-5-amino-1-bromo-5-oxopentan-2-yl]amino] acetate is CC(=O)ON[C@H](CBr)CCC(N)=O.
What is the InChIKey of [[(2S)-5-amino-1-bromo-5-oxopentan-2-yl]amino] acetate?
The InChIKey is VUTIMSRZCINZJD-LURJTMIESA-N. The full InChI is InChI=1S/C7H13BrN2O3/c1-5(11)13-10-6(4-8)2-3-7(9)12/h6,10H,2-4H2,1H3,(H2,9,12)/t6-/m0/s1.
What are the key properties of [[(2S)-5-amino-1-bromo-5-oxopentan-2-yl]amino] acetate?
[[(2S)-5-amino-1-bromo-5-oxopentan-2-yl]amino] acetate has a molecular weight of 253.10 g/mol, XLogP of 0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-5-amino-1-bromo-5-oxopentan-2-yl]amino] acetate is sourced from PubChem (CID 142663399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).