acetyl chloride;(2S)-2-amino-4-methylpentanoic acid;hydrochloride

C8H17Cl2NO3 — CID 56924245

IUPACacetyl chloride;(2S)-2-amino-4-methylpentanoic acid;hydrochloride
SMILESCC(=O)Cl.CC(C)C[C@H](N)C(=O)O.Cl
InChIInChI=1S/C6H13NO2.C2H3ClO.ClH/c1-4(2)3-5(7)6(8)9;1-2(3)4;/h4-5H,3,7H2,1-2H3,(H,8,9);1H3;1H/t5-;;/m0../s1
InChIKeyGQDBLSUJSOJARP-XRIGFGBMSA-N
MW246.13 g/mol
LogP1.64
Rot. Bonds3

About acetyl chloride;(2S)-2-amino-4-methylpentanoic acid;hydrochloride

acetyl chloride;(2S)-2-amino-4-methylpentanoic acid;hydrochloride (PubChem CID 56924245) has the molecular formula C8H17Cl2NO3 and a molecular weight of 246.13 g/mol. Its IUPAC name is acetyl chloride;(2S)-2-amino-4-methylpentanoic acid;hydrochloride.

Molecular Properties

Compound Nameacetyl chloride;(2S)-2-amino-4-methylpentanoic acid;hydrochloride
PubChem CID56924245
Molecular FormulaC8H17Cl2NO3
Molecular Weight246.13 g/mol
Exact Mass245.06
IUPAC Nameacetyl chloride;(2S)-2-amino-4-methylpentanoic acid;hydrochloride
SMILESCC(=O)Cl.CC(C)C[C@H](N)C(=O)O.Cl
InChIInChI=1S/C6H13NO2.C2H3ClO.ClH/c1-4(2)3-5(7)6(8)9;1-2(3)4;/h4-5H,3,7H2,1-2H3,(H,8,9);1H3;1H/t5-;;/m0../s1
InChIKeyGQDBLSUJSOJARP-XRIGFGBMSA-N
XLogP1.64
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.13
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(15N)azanyl-4-methyl(213C)pentanoic acid
CID 71309151
2-amino-4-methylpentanoic acid;chromium
CID 88640601
(2S)-2-amino-4-methylpentanoic acid;hydrazine
CID 160824424
(2S)-2-amino-4-methylpentanoic acid;cerium
CID 86698944
CID 6369563
CID 6369563
sodium;(2S)-2-amino-4-methylpentanoic acid;hydride
CID 173065319
(2S)-2-amino-4-methylpentanoic acid;oxovanadium
CID 175017880
bis((2S)-2-amino-4-methylpentanoic acid);bis((2S)-2-aminopropanoic acid)
CID 57354298
acetaldehyde;(2R)-2-amino-4-methylpentanoic acid
CID 155104074
(2S)-2-amino-4-methylpentanoic acid;2-hydroxyacetic acid
CID 160585227
(2S)-2-amino-4-methylpentanoic acid;propanoic acid
CID 158078275
acetyl chloride;2-aminobutanedioic acid
CID 174930999

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;(2S)-2-amino-4-methylpentanoic acid;hydrochloride?
The IUPAC name of acetyl chloride;(2S)-2-amino-4-methylpentanoic acid;hydrochloride (CID 56924245) is acetyl chloride;(2S)-2-amino-4-methylpentanoic acid;hydrochloride.
What is the SMILES notation for acetyl chloride;(2S)-2-amino-4-methylpentanoic acid;hydrochloride?
The canonical SMILES for acetyl chloride;(2S)-2-amino-4-methylpentanoic acid;hydrochloride is CC(=O)Cl.CC(C)C[C@H](N)C(=O)O.Cl.
What is the InChIKey of acetyl chloride;(2S)-2-amino-4-methylpentanoic acid;hydrochloride?
The InChIKey is GQDBLSUJSOJARP-XRIGFGBMSA-N. The full InChI is InChI=1S/C6H13NO2.C2H3ClO.ClH/c1-4(2)3-5(7)6(8)9;1-2(3)4;/h4-5H,3,7H2,1-2H3,(H,8,9);1H3;1H/t5-;;/m0../s1.
What are the key properties of acetyl chloride;(2S)-2-amino-4-methylpentanoic acid;hydrochloride?
acetyl chloride;(2S)-2-amino-4-methylpentanoic acid;hydrochloride has a molecular weight of 246.13 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;(2S)-2-amino-4-methylpentanoic acid;hydrochloride is sourced from PubChem (CID 56924245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).