methyl 2-amino-4-(2-methylbutylsulfanyl)-2-phenylbutanoate

C16H25NO2S — CID 107755976

IUPACmethyl 2-amino-4-(2-methylbutylsulfanyl)-2-phenylbutanoate
SMILESCCC(C)CSCCC(N)(C(=O)OC)c1ccccc1
InChIInChI=1S/C16H25NO2S/c1-4-13(2)12-20-11-10-16(17,15(18)19-3)14-8-6-5-7-9-14/h5-9,13H,4,10-12,17H2,1-3H3
InChIKeyVZWPDKOPADRPBA-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.18
Rot. Bonds8

About methyl 2-amino-4-(2-methylbutylsulfanyl)-2-phenylbutanoate

methyl 2-amino-4-(2-methylbutylsulfanyl)-2-phenylbutanoate (PubChem CID 107755976) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is methyl 2-amino-4-(2-methylbutylsulfanyl)-2-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(2-methylbutylsulfanyl)-2-phenylbutanoate
PubChem CID107755976
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Namemethyl 2-amino-4-(2-methylbutylsulfanyl)-2-phenylbutanoate
SMILESCCC(C)CSCCC(N)(C(=O)OC)c1ccccc1
InChIInChI=1S/C16H25NO2S/c1-4-13(2)12-20-11-10-16(17,15(18)19-3)14-8-6-5-7-9-14/h5-9,13H,4,10-12,17H2,1-3H3
InChIKeyVZWPDKOPADRPBA-UHFFFAOYSA-N
XLogP3.18
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.18
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-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanoate
CID 116694763
methyl (2R)-2-amino-4-methyl-2-phenylpentanoate
CID 142371197
methyl 2-amino-2-methyl-6-(2-methylbutylsulfanyl)hexanoate
CID 107756061
methyl 2-amino-4-[ethyl(methyl)amino]-2-phenylbutanoate
CID 116693670
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-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylbutanoate
CID 116694621
(2R)-2-amino-3-methoxy-3-oxo-2-phenylpropanoic acid
CID 66823925
methyl 2-amino-4-(2,5-dioxopyrrolidin-1-yl)-2-phenylbutanoate
CID 116694039
methyl 2-amino-2-phenyl-3-(3,3,3-trifluoropropoxy)propanoate
CID 82958729
methyl 2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutanoate
CID 107756352
methyl 2-amino-3-[2-methoxyethyl(propan-2-yl)amino]-2-phenylpropanoate
CID 82941864

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(2-methylbutylsulfanyl)-2-phenylbutanoate?
The IUPAC name of methyl 2-amino-4-(2-methylbutylsulfanyl)-2-phenylbutanoate (CID 107755976) is methyl 2-amino-4-(2-methylbutylsulfanyl)-2-phenylbutanoate.
What is the SMILES notation for methyl 2-amino-4-(2-methylbutylsulfanyl)-2-phenylbutanoate?
The canonical SMILES for methyl 2-amino-4-(2-methylbutylsulfanyl)-2-phenylbutanoate is CCC(C)CSCCC(N)(C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 2-amino-4-(2-methylbutylsulfanyl)-2-phenylbutanoate?
The InChIKey is VZWPDKOPADRPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-4-13(2)12-20-11-10-16(17,15(18)19-3)14-8-6-5-7-9-14/h5-9,13H,4,10-12,17H2,1-3H3.
What are the key properties of methyl 2-amino-4-(2-methylbutylsulfanyl)-2-phenylbutanoate?
methyl 2-amino-4-(2-methylbutylsulfanyl)-2-phenylbutanoate has a molecular weight of 295.45 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(2-methylbutylsulfanyl)-2-phenylbutanoate is sourced from PubChem (CID 107755976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).