methyl (2S,3S)-2-amino-3-methylpentanoate;hydrochloride

C7H16ClNO2 — CID 11171351

IUPACmethyl (2S,3S)-2-amino-3-methylpentanoate;hydrochloride
SMILESCC[C@H](C)[C@H](N)C(=O)OC.Cl
InChIInChI=1S/C7H15NO2.ClH/c1-4-5(2)6(8)7(9)10-3;/h5-6H,4,8H2,1-3H3;1H/t5-,6-;/m0./s1
InChIKeyGGTBEWGOPAFTTH-GEMLJDPKSA-N
MW181.66 g/mol
LogP0.95
Rot. Bonds3

About methyl (2S,3S)-2-amino-3-methylpentanoate;hydrochloride

methyl (2S,3S)-2-amino-3-methylpentanoate;hydrochloride (PubChem CID 11171351) has the molecular formula C7H16ClNO2 and a molecular weight of 181.66 g/mol. Its IUPAC name is methyl (2S,3S)-2-amino-3-methylpentanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S,3S)-2-amino-3-methylpentanoate;hydrochloride
PubChem CID11171351
Molecular FormulaC7H16ClNO2
Molecular Weight181.66 g/mol
Exact Mass181.09
IUPAC Namemethyl (2S,3S)-2-amino-3-methylpentanoate;hydrochloride
SMILESCC[C@H](C)[C@H](N)C(=O)OC.Cl
InChIInChI=1S/C7H15NO2.ClH/c1-4-5(2)6(8)7(9)10-3;/h5-6H,4,8H2,1-3H3;1H/t5-,6-;/m0./s1
InChIKeyGGTBEWGOPAFTTH-GEMLJDPKSA-N
XLogP0.95
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.66
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-amino-3-methylpentanoate;hydrochloride?
The IUPAC name of methyl (2S,3S)-2-amino-3-methylpentanoate;hydrochloride (CID 11171351) is methyl (2S,3S)-2-amino-3-methylpentanoate;hydrochloride.
What is the SMILES notation for methyl (2S,3S)-2-amino-3-methylpentanoate;hydrochloride?
The canonical SMILES for methyl (2S,3S)-2-amino-3-methylpentanoate;hydrochloride is CC[C@H](C)[C@H](N)C(=O)OC.Cl.
What is the InChIKey of methyl (2S,3S)-2-amino-3-methylpentanoate;hydrochloride?
The InChIKey is GGTBEWGOPAFTTH-GEMLJDPKSA-N. The full InChI is InChI=1S/C7H15NO2.ClH/c1-4-5(2)6(8)7(9)10-3;/h5-6H,4,8H2,1-3H3;1H/t5-,6-;/m0./s1.
What are the key properties of methyl (2S,3S)-2-amino-3-methylpentanoate;hydrochloride?
methyl (2S,3S)-2-amino-3-methylpentanoate;hydrochloride has a molecular weight of 181.66 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-amino-3-methylpentanoate;hydrochloride is sourced from PubChem (CID 11171351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).