benzyl (2S)-2-amino-2-methyl-5-(3-methylphenyl)pent-4-ynoate

C20H21NO2 — CID 155930590

IUPACbenzyl (2S)-2-amino-2-methyl-5-(3-methylphenyl)pent-4-ynoate
SMILESCc1cccc(C#CC[C@](C)(N)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C20H21NO2/c1-16-8-6-11-17(14-16)12-7-13-20(2,21)19(22)23-15-18-9-4-3-5-10-18/h3-6,8-11,14H,13,15,21H2,1-2H3/t20-/m0/s1
InChIKeyLIVFMJHCHKUAMP-FQEVSTJZSA-N
MW307.39 g/mol
LogP3.20
Rot. Bonds4

About benzyl (2S)-2-amino-2-methyl-5-(3-methylphenyl)pent-4-ynoate

benzyl (2S)-2-amino-2-methyl-5-(3-methylphenyl)pent-4-ynoate (PubChem CID 155930590) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is benzyl (2S)-2-amino-2-methyl-5-(3-methylphenyl)pent-4-ynoate.

Molecular Properties

Compound Namebenzyl (2S)-2-amino-2-methyl-5-(3-methylphenyl)pent-4-ynoate
PubChem CID155930590
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Namebenzyl (2S)-2-amino-2-methyl-5-(3-methylphenyl)pent-4-ynoate
SMILESCc1cccc(C#CC[C@](C)(N)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C20H21NO2/c1-16-8-6-11-17(14-16)12-7-13-20(2,21)19(22)23-15-18-9-4-3-5-10-18/h3-6,8-11,14H,13,15,21H2,1-2H3/t20-/m0/s1
InChIKeyLIVFMJHCHKUAMP-FQEVSTJZSA-N
XLogP3.20
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-amino-2-methylnon-4-ynoate
CID 155930586
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
1-O-benzyl 4-O-ethyl (2S)-2-amino-2-methylbutanedioate
CID 101047093
benzyl 2-amino-2-methylpentanoate
CID 61276990
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl 3-(3-methylphenyl)-2-oxopropanoate
CID 18370861
diethyl 2,2-bis[5-(3-methylphenyl)penta-2,4-diynyl]propanedioate
CID 138975409
(3-methylphenyl)methyl 2-(hydroxymethyl)-2-methyl-3-phenylmethoxycarbonyloxypropanoate
CID 59608843
benzyl (2R)-2-amino-2-methyl-3-naphthalen-2-ylpropanoate
CID 164676045
benzyl 2-amino-2-phenylpropanoate
CID 54322564
benzyl 3-amino-2-iodo-2-methylpropanoate
CID 146339720
benzyl 2,2-difluoro-2-(4-methylphenyl)acetate
CID 170055273

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-amino-2-methyl-5-(3-methylphenyl)pent-4-ynoate?
The IUPAC name of benzyl (2S)-2-amino-2-methyl-5-(3-methylphenyl)pent-4-ynoate (CID 155930590) is benzyl (2S)-2-amino-2-methyl-5-(3-methylphenyl)pent-4-ynoate.
What is the SMILES notation for benzyl (2S)-2-amino-2-methyl-5-(3-methylphenyl)pent-4-ynoate?
The canonical SMILES for benzyl (2S)-2-amino-2-methyl-5-(3-methylphenyl)pent-4-ynoate is Cc1cccc(C#CC[C@](C)(N)C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl (2S)-2-amino-2-methyl-5-(3-methylphenyl)pent-4-ynoate?
The InChIKey is LIVFMJHCHKUAMP-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H21NO2/c1-16-8-6-11-17(14-16)12-7-13-20(2,21)19(22)23-15-18-9-4-3-5-10-18/h3-6,8-11,14H,13,15,21H2,1-2H3/t20-/m0/s1.
What are the key properties of benzyl (2S)-2-amino-2-methyl-5-(3-methylphenyl)pent-4-ynoate?
benzyl (2S)-2-amino-2-methyl-5-(3-methylphenyl)pent-4-ynoate has a molecular weight of 307.39 g/mol, XLogP of 3.20, 4 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-methyl-5-(3-methylphenyl)pent-4-ynoate is sourced from PubChem (CID 155930590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).