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

C7H12N2O2 — CID 45082162

IUPACmethyl (2S)-2-amino-5-cyanopentanoate
SMILESCOC(=O)[C@@H](N)CCCC#N
InChIInChI=1S/C7H12N2O2/c1-11-7(10)6(9)4-2-3-5-8/h6H,2-4,9H2,1H3/t6-/m0/s1
InChIKeyJCRNFHUXFHHUBL-LURJTMIESA-N
MW156.19 g/mol
LogP0.18
Rot. Bonds4

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

methyl (2S)-2-amino-5-cyanopentanoate (PubChem CID 45082162) has the molecular formula C7H12N2O2 and a molecular weight of 156.19 g/mol. Its IUPAC name is methyl (2S)-2-amino-5-cyanopentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-5-cyanopentanoate
PubChem CID45082162
Molecular FormulaC7H12N2O2
Molecular Weight156.19 g/mol
Exact Mass156.09
IUPAC Namemethyl (2S)-2-amino-5-cyanopentanoate
SMILESCOC(=O)[C@@H](N)CCCC#N
InChIInChI=1S/C7H12N2O2/c1-11-7(10)6(9)4-2-3-5-8/h6H,2-4,9H2,1H3/t6-/m0/s1
InChIKeyJCRNFHUXFHHUBL-LURJTMIESA-N
XLogP0.18
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.19
LogP ≤ 50.18
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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Related Compounds

Methyl L-lysinate dihydrochloride
CID 117778
O-Methyl-L-norleucine
CID 7018840
Methyl 2,6-diaminohexanoate
CID 102467
Methyl 2-aminohexanoate
CID 559296
methyl (2S)-2-aminohexanoate hydrochloride
CID 14039065
(S)-Methyl 2,6-diaminohexanoate xhydrochloride
CID 44150709
Ethyl L-lysinate
CID 107469
L-Lysine, methyl ester
CID 117779
Methyl DL-lysinate dihydrochloride
CID 13661416
Methyl L-lysinate hydrochloride
CID 16219550
Ethyl 2,6-diaminohexanoate
CID 424158
Methyl norleucinate--hydrogen chloride (1/1)
CID 14039064

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-5-cyanopentanoate?
The IUPAC name of methyl (2S)-2-amino-5-cyanopentanoate (CID 45082162) is methyl (2S)-2-amino-5-cyanopentanoate.
What is the SMILES notation for methyl (2S)-2-amino-5-cyanopentanoate?
The canonical SMILES for methyl (2S)-2-amino-5-cyanopentanoate is COC(=O)[C@@H](N)CCCC#N.
What is the InChIKey of methyl (2S)-2-amino-5-cyanopentanoate?
The InChIKey is JCRNFHUXFHHUBL-LURJTMIESA-N. The full InChI is InChI=1S/C7H12N2O2/c1-11-7(10)6(9)4-2-3-5-8/h6H,2-4,9H2,1H3/t6-/m0/s1.
What are the key properties of methyl (2S)-2-amino-5-cyanopentanoate?
methyl (2S)-2-amino-5-cyanopentanoate has a molecular weight of 156.19 g/mol, XLogP of 0.18, 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 is sourced from PubChem (CID 45082162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).