(2S)-2-amino-5-oxohexanoyl bromide

C6H10BrNO2 — CID 142977987

IUPAC(2S)-2-amino-5-oxohexanoyl bromide
SMILESCC(=O)CC[C@H](N)C(=O)Br
InChIInChI=1S/C6H10BrNO2/c1-4(9)2-3-5(8)6(7)10/h5H,2-3,8H2,1H3/t5-/m0/s1
InChIKeyBKRIJAWHVZKKCM-YFKPBYRVSA-N
MW208.05 g/mol
LogP0.60
Rot. Bonds4

About (2S)-2-amino-5-oxohexanoyl bromide

(2S)-2-amino-5-oxohexanoyl bromide (PubChem CID 142977987) has the molecular formula C6H10BrNO2 and a molecular weight of 208.05 g/mol. Its IUPAC name is (2S)-2-amino-5-oxohexanoyl bromide.

Molecular Properties

Compound Name(2S)-2-amino-5-oxohexanoyl bromide
PubChem CID142977987
Molecular FormulaC6H10BrNO2
Molecular Weight208.05 g/mol
Exact Mass206.99
IUPAC Name(2S)-2-amino-5-oxohexanoyl bromide
SMILESCC(=O)CC[C@H](N)C(=O)Br
InChIInChI=1S/C6H10BrNO2/c1-4(9)2-3-5(8)6(7)10/h5H,2-3,8H2,1H3/t5-/m0/s1
InChIKeyBKRIJAWHVZKKCM-YFKPBYRVSA-N
XLogP0.60
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.05
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-aminoheptane-2,6-dione
CID 154592232
3-aminoheptane-2,6-dione;propane
CID 155584486
3-(dideuterioamino)(613C)heptane-2,6-dione
CID 161440534
(2S)-2,5-diaminopentanoyl bromide
CID 87080053
4-aminooctane-2,7-dione
CID 89306348
5-amino-7-hydroxyheptan-2-one
CID 175205558
2-bromo-5-oxohexanamide
CID 167014483
5,8,10-triaminodecan-2-one
CID 15920060
(5S)-5-hydroxyhexan-2-one
CID 11491928
5,9-diaminononan-2-one
CID 175346024
N-(1-amino-4-oxopentoxy)acetamide
CID 87260245
2,5-diamino-5-oxo(513C)pentanoic acid;2-oxo(113C)propanoic acid
CID 157421085

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-oxohexanoyl bromide?
The IUPAC name of (2S)-2-amino-5-oxohexanoyl bromide (CID 142977987) is (2S)-2-amino-5-oxohexanoyl bromide.
What is the SMILES notation for (2S)-2-amino-5-oxohexanoyl bromide?
The canonical SMILES for (2S)-2-amino-5-oxohexanoyl bromide is CC(=O)CC[C@H](N)C(=O)Br.
What is the InChIKey of (2S)-2-amino-5-oxohexanoyl bromide?
The InChIKey is BKRIJAWHVZKKCM-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H10BrNO2/c1-4(9)2-3-5(8)6(7)10/h5H,2-3,8H2,1H3/t5-/m0/s1.
What are the key properties of (2S)-2-amino-5-oxohexanoyl bromide?
(2S)-2-amino-5-oxohexanoyl bromide has a molecular weight of 208.05 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-oxohexanoyl bromide is sourced from PubChem (CID 142977987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).