(2S)-2-amino-3-methylbutanoic acid;carbonyl dichloride

C6H11Cl2NO3 — CID 87642721

IUPAC(2S)-2-amino-3-methylbutanoic acid;carbonyl dichloride
SMILESCC(C)[C@H](N)C(=O)O.O=C(Cl)Cl
InChIInChI=1S/C5H11NO2.CCl2O/c1-3(2)4(6)5(7)8;2-1(3)4/h3-4H,6H2,1-2H3,(H,7,8);/t4-;/m0./s1
InChIKeyJANKUVRZEGMBEB-WCCKRBBISA-N
MW216.06 g/mol
LogP1.64
Rot. Bonds2

About (2S)-2-amino-3-methylbutanoic acid;carbonyl dichloride

(2S)-2-amino-3-methylbutanoic acid;carbonyl dichloride (PubChem CID 87642721) has the molecular formula C6H11Cl2NO3 and a molecular weight of 216.06 g/mol. Its IUPAC name is (2S)-2-amino-3-methylbutanoic acid;carbonyl dichloride.

Molecular Properties

Compound Name(2S)-2-amino-3-methylbutanoic acid;carbonyl dichloride
PubChem CID87642721
Molecular FormulaC6H11Cl2NO3
Molecular Weight216.06 g/mol
Exact Mass215.01
IUPAC Name(2S)-2-amino-3-methylbutanoic acid;carbonyl dichloride
SMILESCC(C)[C@H](N)C(=O)O.O=C(Cl)Cl
InChIInChI=1S/C5H11NO2.CCl2O/c1-3(2)4(6)5(7)8;2-1(3)4/h3-4H,6H2,1-2H3,(H,7,8);/t4-;/m0./s1
InChIKeyJANKUVRZEGMBEB-WCCKRBBISA-N
XLogP1.64
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.06
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

(2R)-2-(15N)azanyl-3-methylbutanoic acid
CID 10558606
tris((2S)-2-amino-3-methylbutanoic acid);chromium
CID 156700513
2-amino-3-methylbutanoic acid;vanadium
CID 175123177
bis((2S)-2-amino-3-methylbutanoic acid);sulfane
CID 87598201
silver 2-amino-3-methylbutanoic acid
CID 19021116
(2S)-2-amino-3-methylbutanoic acid;benzene;chloromethane
CID 159269253
2-amino-3-methylbutanoic acid;zinc;dihydrate
CID 175445851
magnesium;(2S)-2-amino-3-methylbutanoic acid;dichloride
CID 159678853
(2S)-2-amino-3-methylbutanoic acid;silyloxysilane
CID 173116914
(2S)-2-amino-3-methylbutanamide;(2S)-2-amino-3-methylbutanoic acid
CID 175839028
(2S)-2-amino-3-methylbutanoic acid;formic acid
CID 160949818
2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-methylbutanoic acid
CID 146265314

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methylbutanoic acid;carbonyl dichloride?
The IUPAC name of (2S)-2-amino-3-methylbutanoic acid;carbonyl dichloride (CID 87642721) is (2S)-2-amino-3-methylbutanoic acid;carbonyl dichloride.
What is the SMILES notation for (2S)-2-amino-3-methylbutanoic acid;carbonyl dichloride?
The canonical SMILES for (2S)-2-amino-3-methylbutanoic acid;carbonyl dichloride is CC(C)[C@H](N)C(=O)O.O=C(Cl)Cl.
What is the InChIKey of (2S)-2-amino-3-methylbutanoic acid;carbonyl dichloride?
The InChIKey is JANKUVRZEGMBEB-WCCKRBBISA-N. The full InChI is InChI=1S/C5H11NO2.CCl2O/c1-3(2)4(6)5(7)8;2-1(3)4/h3-4H,6H2,1-2H3,(H,7,8);/t4-;/m0./s1.
What are the key properties of (2S)-2-amino-3-methylbutanoic acid;carbonyl dichloride?
(2S)-2-amino-3-methylbutanoic acid;carbonyl dichloride has a molecular weight of 216.06 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methylbutanoic acid;carbonyl dichloride is sourced from PubChem (CID 87642721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).