propan-2-yl (2S)-2-amino-4-methylpentanoate;hydrochloride

C9H20ClNO2 — CID 54593412

IUPACpropan-2-yl (2S)-2-amino-4-methylpentanoate;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)OC(C)C.Cl
InChIInChI=1S/C9H19NO2.ClH/c1-6(2)5-8(10)9(11)12-7(3)4;/h6-8H,5,10H2,1-4H3;1H/t8-;/m0./s1
InChIKeyXKTHEYZJHAEELX-QRPNPIFTSA-N
MW209.72 g/mol
LogP1.73
Rot. Bonds4

About propan-2-yl (2S)-2-amino-4-methylpentanoate;hydrochloride

propan-2-yl (2S)-2-amino-4-methylpentanoate;hydrochloride (PubChem CID 54593412) has the molecular formula C9H20ClNO2 and a molecular weight of 209.72 g/mol. Its IUPAC name is propan-2-yl (2S)-2-amino-4-methylpentanoate;hydrochloride.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-amino-4-methylpentanoate;hydrochloride
PubChem CID54593412
Molecular FormulaC9H20ClNO2
Molecular Weight209.72 g/mol
Exact Mass209.12
IUPAC Namepropan-2-yl (2S)-2-amino-4-methylpentanoate;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)OC(C)C.Cl
InChIInChI=1S/C9H19NO2.ClH/c1-6(2)5-8(10)9(11)12-7(3)4;/h6-8H,5,10H2,1-4H3;1H/t8-;/m0./s1
InChIKeyXKTHEYZJHAEELX-QRPNPIFTSA-N
XLogP1.73
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.72
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-amino-4-methylpentanoate;hydrochloride?
The IUPAC name of propan-2-yl (2S)-2-amino-4-methylpentanoate;hydrochloride (CID 54593412) is propan-2-yl (2S)-2-amino-4-methylpentanoate;hydrochloride.
What is the SMILES notation for propan-2-yl (2S)-2-amino-4-methylpentanoate;hydrochloride?
The canonical SMILES for propan-2-yl (2S)-2-amino-4-methylpentanoate;hydrochloride is CC(C)C[C@H](N)C(=O)OC(C)C.Cl.
What is the InChIKey of propan-2-yl (2S)-2-amino-4-methylpentanoate;hydrochloride?
The InChIKey is XKTHEYZJHAEELX-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H19NO2.ClH/c1-6(2)5-8(10)9(11)12-7(3)4;/h6-8H,5,10H2,1-4H3;1H/t8-;/m0./s1.
What are the key properties of propan-2-yl (2S)-2-amino-4-methylpentanoate;hydrochloride?
propan-2-yl (2S)-2-amino-4-methylpentanoate;hydrochloride has a molecular weight of 209.72 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-amino-4-methylpentanoate;hydrochloride is sourced from PubChem (CID 54593412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).