methyl 2-(4-methylsulfanylbutylamino)-2-phenylacetate

C14H21NO2S — CID 103087976

IUPACmethyl 2-(4-methylsulfanylbutylamino)-2-phenylacetate
SMILESCOC(=O)C(NCCCCSC)c1ccccc1
InChIInChI=1S/C14H21NO2S/c1-17-14(16)13(12-8-4-3-5-9-12)15-10-6-7-11-18-2/h3-5,8-9,13,15H,6-7,10-11H2,1-2H3
InChIKeyBNPHFNBZCWMIJO-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.63
Rot. Bonds8

About methyl 2-(4-methylsulfanylbutylamino)-2-phenylacetate

methyl 2-(4-methylsulfanylbutylamino)-2-phenylacetate (PubChem CID 103087976) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is methyl 2-(4-methylsulfanylbutylamino)-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-(4-methylsulfanylbutylamino)-2-phenylacetate
PubChem CID103087976
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Namemethyl 2-(4-methylsulfanylbutylamino)-2-phenylacetate
SMILESCOC(=O)C(NCCCCSC)c1ccccc1
InChIInChI=1S/C14H21NO2S/c1-17-14(16)13(12-8-4-3-5-9-12)15-10-6-7-11-18-2/h3-5,8-9,13,15H,6-7,10-11H2,1-2H3
InChIKeyBNPHFNBZCWMIJO-UHFFFAOYSA-N
XLogP2.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.63
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 2-(3-ethoxypropylamino)-2-phenylacetate
CID 60647695
methyl 2-[2-(tert-butylamino)ethylamino]-2-phenylacetate
CID 107445566
methyl (2S)-2-[(3-oxo-3-phenylpropyl)amino]-2-phenylacetate
CID 11770950
4-methylsulfanyl-N-(1-phenylethyl)butan-1-amine
CID 115668102
(2R)-2-amino-N-(5-methylsulfanylpentyl)-2-phenylacetamide
CID 114127295
methyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetate
CID 140999668
2-(4-methoxybutylamino)-2-phenylacetic acid
CID 104648437
ethyl 2-(5-hydroxypentylamino)-2-phenylacetate
CID 107318255
ethyl 2-(3-methoxypropylamino)-2-phenylacetate
CID 103600852
methyl 2-(benzylamino)-2-phenylacetate;hydrochloride
CID 12677532
methyl 2-(2-tert-butylsulfonylethylamino)-2-phenylacetate
CID 106723580
methyl 2-[(3-cyano-3-methylbutyl)amino]-2-phenylacetate
CID 65248418

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylsulfanylbutylamino)-2-phenylacetate?
The IUPAC name of methyl 2-(4-methylsulfanylbutylamino)-2-phenylacetate (CID 103087976) is methyl 2-(4-methylsulfanylbutylamino)-2-phenylacetate.
What is the SMILES notation for methyl 2-(4-methylsulfanylbutylamino)-2-phenylacetate?
The canonical SMILES for methyl 2-(4-methylsulfanylbutylamino)-2-phenylacetate is COC(=O)C(NCCCCSC)c1ccccc1.
What is the InChIKey of methyl 2-(4-methylsulfanylbutylamino)-2-phenylacetate?
The InChIKey is BNPHFNBZCWMIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-17-14(16)13(12-8-4-3-5-9-12)15-10-6-7-11-18-2/h3-5,8-9,13,15H,6-7,10-11H2,1-2H3.
What are the key properties of methyl 2-(4-methylsulfanylbutylamino)-2-phenylacetate?
methyl 2-(4-methylsulfanylbutylamino)-2-phenylacetate has a molecular weight of 267.39 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylsulfanylbutylamino)-2-phenylacetate is sourced from PubChem (CID 103087976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).