(2S)-2-amino-3-methylbutanoic acid;benzene;chloromethane

C12H20ClNO2 — CID 159269253

IUPAC(2S)-2-amino-3-methylbutanoic acid;benzene;chloromethane
SMILESCC(C)[C@H](N)C(=O)O.CCl.c1ccccc1
InChIInChI=1S/C6H6.C5H11NO2.CH3Cl/c1-2-4-6-5-3-1;1-3(2)4(6)5(7)8;1-2/h1-6H;3-4H,6H2,1-2H3,(H,7,8);1H3/t;4-;/m.0./s1
InChIKeyKXMMJMTXPKYLPA-INZIHYEWSA-N
MW245.75 g/mol
LogP2.60
Rot. Bonds2

About (2S)-2-amino-3-methylbutanoic acid;benzene;chloromethane

(2S)-2-amino-3-methylbutanoic acid;benzene;chloromethane (PubChem CID 159269253) has the molecular formula C12H20ClNO2 and a molecular weight of 245.75 g/mol. Its IUPAC name is (2S)-2-amino-3-methylbutanoic acid;benzene;chloromethane.

Molecular Properties

Compound Name(2S)-2-amino-3-methylbutanoic acid;benzene;chloromethane
PubChem CID159269253
Molecular FormulaC12H20ClNO2
Molecular Weight245.75 g/mol
Exact Mass245.12
IUPAC Name(2S)-2-amino-3-methylbutanoic acid;benzene;chloromethane
SMILESCC(C)[C@H](N)C(=O)O.CCl.c1ccccc1
InChIInChI=1S/C6H6.C5H11NO2.CH3Cl/c1-2-4-6-5-3-1;1-3(2)4(6)5(7)8;1-2/h1-6H;3-4H,6H2,1-2H3,(H,7,8);1H3/t;4-;/m.0./s1
InChIKeyKXMMJMTXPKYLPA-INZIHYEWSA-N
XLogP2.60
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methylbutanoic acid;benzene;chloromethane?
The IUPAC name of (2S)-2-amino-3-methylbutanoic acid;benzene;chloromethane (CID 159269253) is (2S)-2-amino-3-methylbutanoic acid;benzene;chloromethane.
What is the SMILES notation for (2S)-2-amino-3-methylbutanoic acid;benzene;chloromethane?
The canonical SMILES for (2S)-2-amino-3-methylbutanoic acid;benzene;chloromethane is CC(C)[C@H](N)C(=O)O.CCl.c1ccccc1.
What is the InChIKey of (2S)-2-amino-3-methylbutanoic acid;benzene;chloromethane?
The InChIKey is KXMMJMTXPKYLPA-INZIHYEWSA-N. The full InChI is InChI=1S/C6H6.C5H11NO2.CH3Cl/c1-2-4-6-5-3-1;1-3(2)4(6)5(7)8;1-2/h1-6H;3-4H,6H2,1-2H3,(H,7,8);1H3/t;4-;/m.0./s1.
What are the key properties of (2S)-2-amino-3-methylbutanoic acid;benzene;chloromethane?
(2S)-2-amino-3-methylbutanoic acid;benzene;chloromethane has a molecular weight of 245.75 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methylbutanoic acid;benzene;chloromethane is sourced from PubChem (CID 159269253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).