methyl 2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanoate

C15H23NO3S — CID 116694763

IUPACmethyl 2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanoate
SMILESCOC(=O)C(N)(CCSCC(C)CO)c1ccccc1
InChIInChI=1S/C15H23NO3S/c1-12(10-17)11-20-9-8-15(16,14(18)19-2)13-6-4-3-5-7-13/h3-7,12,17H,8-11,16H2,1-2H3
InChIKeyWEFRSCNUOIQUCW-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.77
Rot. Bonds8

About methyl 2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanoate

methyl 2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanoate (PubChem CID 116694763) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is methyl 2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanoate
PubChem CID116694763
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Namemethyl 2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanoate
SMILESCOC(=O)C(N)(CCSCC(C)CO)c1ccccc1
InChIInChI=1S/C15H23NO3S/c1-12(10-17)11-20-9-8-15(16,14(18)19-2)13-6-4-3-5-7-13/h3-7,12,17H,8-11,16H2,1-2H3
InChIKeyWEFRSCNUOIQUCW-UHFFFAOYSA-N
XLogP1.77
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-4-(2-methylbutylsulfanyl)-2-phenylbutanoate
CID 107755976
methyl (2R)-2-amino-4-methyl-2-phenylpentanoate
CID 142371197
2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanenitrile
CID 116693415
methyl 2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanoate
CID 66105630
methyl 2-amino-2-phenyl-4-(1,3-thiazol-2-ylsulfanyl)butanoate
CID 116694693
methyl 2-amino-2-phenyl-4-pyrazin-2-ylsulfanylbutanoate
CID 116694735
methyl 2-amino-4-[ethyl(methyl)amino]-2-phenylbutanoate
CID 116693670
methyl 2-amino-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylbutanoate
CID 116694621
methyl 2-amino-4-(2,5-dioxopyrrolidin-1-yl)-2-phenylbutanoate
CID 116694039
methyl 2-amino-2-methyl-4-(2-methylbutylsulfanyl)butanoate
CID 107755892
methyl 2-amino-2-phenyl-3-(3,3,3-trifluoropropoxy)propanoate
CID 82958729
methyl 2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutanoate
CID 107756352

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanoate?
The IUPAC name of methyl 2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanoate (CID 116694763) is methyl 2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanoate.
What is the SMILES notation for methyl 2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanoate?
The canonical SMILES for methyl 2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanoate is COC(=O)C(N)(CCSCC(C)CO)c1ccccc1.
What is the InChIKey of methyl 2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanoate?
The InChIKey is WEFRSCNUOIQUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-12(10-17)11-20-9-8-15(16,14(18)19-2)13-6-4-3-5-7-13/h3-7,12,17H,8-11,16H2,1-2H3.
What are the key properties of methyl 2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanoate?
methyl 2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanoate has a molecular weight of 297.42 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanoate is sourced from PubChem (CID 116694763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).