benzyl (2S)-2-amino-2-methylnon-4-ynoate

C17H23NO2 — CID 155930586

IUPACbenzyl (2S)-2-amino-2-methylnon-4-ynoate
SMILESCCCCC#CC[C@](C)(N)C(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO2/c1-3-4-5-6-10-13-17(2,18)16(19)20-14-15-11-8-7-9-12-15/h7-9,11-12H,3-5,13-14,18H2,1-2H3/t17-/m0/s1
InChIKeyCGMJTUISILMJTO-KRWDZBQOSA-N
MW273.38 g/mol
LogP3.03
Rot. Bonds6

About benzyl (2S)-2-amino-2-methylnon-4-ynoate

benzyl (2S)-2-amino-2-methylnon-4-ynoate (PubChem CID 155930586) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is benzyl (2S)-2-amino-2-methylnon-4-ynoate.

Molecular Properties

Compound Namebenzyl (2S)-2-amino-2-methylnon-4-ynoate
PubChem CID155930586
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Namebenzyl (2S)-2-amino-2-methylnon-4-ynoate
SMILESCCCCC#CC[C@](C)(N)C(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO2/c1-3-4-5-6-10-13-17(2,18)16(19)20-14-15-11-8-7-9-12-15/h7-9,11-12H,3-5,13-14,18H2,1-2H3/t17-/m0/s1
InChIKeyCGMJTUISILMJTO-KRWDZBQOSA-N
XLogP3.03
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-amino-2-methylnon-4-ynoate?
The IUPAC name of benzyl (2S)-2-amino-2-methylnon-4-ynoate (CID 155930586) is benzyl (2S)-2-amino-2-methylnon-4-ynoate.
What is the SMILES notation for benzyl (2S)-2-amino-2-methylnon-4-ynoate?
The canonical SMILES for benzyl (2S)-2-amino-2-methylnon-4-ynoate is CCCCC#CC[C@](C)(N)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-amino-2-methylnon-4-ynoate?
The InChIKey is CGMJTUISILMJTO-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H23NO2/c1-3-4-5-6-10-13-17(2,18)16(19)20-14-15-11-8-7-9-12-15/h7-9,11-12H,3-5,13-14,18H2,1-2H3/t17-/m0/s1.
What are the key properties of benzyl (2S)-2-amino-2-methylnon-4-ynoate?
benzyl (2S)-2-amino-2-methylnon-4-ynoate has a molecular weight of 273.38 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-amino-2-methylnon-4-ynoate is sourced from PubChem (CID 155930586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).