methyl 2-amino-2-methyl-4-(4-methylphenyl)sulfanylpentanoate

C14H21NO2S — CID 64709686

IUPACmethyl 2-amino-2-methyl-4-(4-methylphenyl)sulfanylpentanoate
SMILESCOC(=O)C(C)(N)CC(C)Sc1ccc(C)cc1
InChIInChI=1S/C14H21NO2S/c1-10-5-7-12(8-6-10)18-11(2)9-14(3,15)13(16)17-4/h5-8,11H,9,15H2,1-4H3
InChIKeyHYCAEEBMFHTOIH-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.76
Rot. Bonds5

About methyl 2-amino-2-methyl-4-(4-methylphenyl)sulfanylpentanoate

methyl 2-amino-2-methyl-4-(4-methylphenyl)sulfanylpentanoate (PubChem CID 64709686) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is methyl 2-amino-2-methyl-4-(4-methylphenyl)sulfanylpentanoate.

Molecular Properties

Compound Namemethyl 2-amino-2-methyl-4-(4-methylphenyl)sulfanylpentanoate
PubChem CID64709686
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Namemethyl 2-amino-2-methyl-4-(4-methylphenyl)sulfanylpentanoate
SMILESCOC(=O)C(C)(N)CC(C)Sc1ccc(C)cc1
InChIInChI=1S/C14H21NO2S/c1-10-5-7-12(8-6-10)18-11(2)9-14(3,15)13(16)17-4/h5-8,11H,9,15H2,1-4H3
InChIKeyHYCAEEBMFHTOIH-UHFFFAOYSA-N
XLogP2.76
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-amino-2-methyl-4-(4-nitrophenyl)sulfanylpentanoate
CID 64709244
methyl 2-amino-2-methyl-4-(2-methylfuran-3-yl)sulfanylpentanoate
CID 107782174
2-methyl-4-(4-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanoic acid
CID 64711047
ethyl 4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate
CID 64710615
methyl 2-amino-2-methyl-4-(7H-purin-6-ylsulfanyl)pentanoate
CID 64703508
methyl 2-amino-2-methyl-4-(3-methylphenoxy)pentanoate
CID 64708498
4-(4-methoxyphenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanamide
CID 64711066
2-methyl-4-(4-methylphenyl)sulfanyl-2-(propylamino)pentan-1-ol
CID 64808444
3-methyl-2-(4-methylphenyl)sulfanylpentanoic acid
CID 79444522
methyl 2,3-bis[(4-methylphenyl)sulfanyl]propanoate
CID 102184120
2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpentanoic acid
CID 64705505
ethyl 4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate
CID 64709541

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-methyl-4-(4-methylphenyl)sulfanylpentanoate?
The IUPAC name of methyl 2-amino-2-methyl-4-(4-methylphenyl)sulfanylpentanoate (CID 64709686) is methyl 2-amino-2-methyl-4-(4-methylphenyl)sulfanylpentanoate.
What is the SMILES notation for methyl 2-amino-2-methyl-4-(4-methylphenyl)sulfanylpentanoate?
The canonical SMILES for methyl 2-amino-2-methyl-4-(4-methylphenyl)sulfanylpentanoate is COC(=O)C(C)(N)CC(C)Sc1ccc(C)cc1.
What is the InChIKey of methyl 2-amino-2-methyl-4-(4-methylphenyl)sulfanylpentanoate?
The InChIKey is HYCAEEBMFHTOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-10-5-7-12(8-6-10)18-11(2)9-14(3,15)13(16)17-4/h5-8,11H,9,15H2,1-4H3.
What are the key properties of methyl 2-amino-2-methyl-4-(4-methylphenyl)sulfanylpentanoate?
methyl 2-amino-2-methyl-4-(4-methylphenyl)sulfanylpentanoate has a molecular weight of 267.39 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-methyl-4-(4-methylphenyl)sulfanylpentanoate is sourced from PubChem (CID 64709686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).