methyl (2S)-2-amino-5-cyanopentanoate;hydrochloride

C7H13ClN2O2 — CID 139906504

IUPACmethyl (2S)-2-amino-5-cyanopentanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)CCCC#N.Cl
InChIInChI=1S/C7H12N2O2.ClH/c1-11-7(10)6(9)4-2-3-5-8;/h6H,2-4,9H2,1H3;1H/t6-;/m0./s1
InChIKeyWNMYAZKZJYQVFD-RGMNGODLSA-N
MW192.65 g/mol
LogP0.60
Rot. Bonds4

About methyl (2S)-2-amino-5-cyanopentanoate;hydrochloride

methyl (2S)-2-amino-5-cyanopentanoate;hydrochloride (PubChem CID 139906504) has the molecular formula C7H13ClN2O2 and a molecular weight of 192.65 g/mol. Its IUPAC name is methyl (2S)-2-amino-5-cyanopentanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-5-cyanopentanoate;hydrochloride
PubChem CID139906504
Molecular FormulaC7H13ClN2O2
Molecular Weight192.65 g/mol
Exact Mass192.07
IUPAC Namemethyl (2S)-2-amino-5-cyanopentanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)CCCC#N.Cl
InChIInChI=1S/C7H12N2O2.ClH/c1-11-7(10)6(9)4-2-3-5-8;/h6H,2-4,9H2,1H3;1H/t6-;/m0./s1
InChIKeyWNMYAZKZJYQVFD-RGMNGODLSA-N
XLogP0.60
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.65
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-5-cyanopentanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-5-cyanopentanoate;hydrochloride (CID 139906504) is methyl (2S)-2-amino-5-cyanopentanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-5-cyanopentanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-5-cyanopentanoate;hydrochloride is COC(=O)[C@@H](N)CCCC#N.Cl.
What is the InChIKey of methyl (2S)-2-amino-5-cyanopentanoate;hydrochloride?
The InChIKey is WNMYAZKZJYQVFD-RGMNGODLSA-N. The full InChI is InChI=1S/C7H12N2O2.ClH/c1-11-7(10)6(9)4-2-3-5-8;/h6H,2-4,9H2,1H3;1H/t6-;/m0./s1.
What are the key properties of methyl (2S)-2-amino-5-cyanopentanoate;hydrochloride?
methyl (2S)-2-amino-5-cyanopentanoate;hydrochloride has a molecular weight of 192.65 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-5-cyanopentanoate;hydrochloride is sourced from PubChem (CID 139906504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).