methyl 2-amino-2-phenyl-4-(1,3-thiazol-2-ylsulfanyl)butanoate

C14H16N2O2S2 — CID 116694693

IUPACmethyl 2-amino-2-phenyl-4-(1,3-thiazol-2-ylsulfanyl)butanoate
SMILESCOC(=O)C(N)(CCSc1nccs1)c1ccccc1
InChIInChI=1S/C14H16N2O2S2/c1-18-12(17)14(15,11-5-3-2-4-6-11)7-9-19-13-16-8-10-20-13/h2-6,8,10H,7,9,15H2,1H3
InChIKeyIREGIYYQWMEDBD-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.65
Rot. Bonds6

About methyl 2-amino-2-phenyl-4-(1,3-thiazol-2-ylsulfanyl)butanoate

methyl 2-amino-2-phenyl-4-(1,3-thiazol-2-ylsulfanyl)butanoate (PubChem CID 116694693) has the molecular formula C14H16N2O2S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is methyl 2-amino-2-phenyl-4-(1,3-thiazol-2-ylsulfanyl)butanoate.

Molecular Properties

Compound Namemethyl 2-amino-2-phenyl-4-(1,3-thiazol-2-ylsulfanyl)butanoate
PubChem CID116694693
Molecular FormulaC14H16N2O2S2
Molecular Weight308.43 g/mol
Exact Mass308.07
IUPAC Namemethyl 2-amino-2-phenyl-4-(1,3-thiazol-2-ylsulfanyl)butanoate
SMILESCOC(=O)C(N)(CCSc1nccs1)c1ccccc1
InChIInChI=1S/C14H16N2O2S2/c1-18-12(17)14(15,11-5-3-2-4-6-11)7-9-19-13-16-8-10-20-13/h2-6,8,10H,7,9,15H2,1H3
InChIKeyIREGIYYQWMEDBD-UHFFFAOYSA-N
XLogP2.65
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Related Compounds

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
methyl 2-[2-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]acetate
CID 113314363
methyl 2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanoate
CID 116694763
methyl 2-amino-4-(2-methylbutylsulfanyl)-2-phenylbutanoate
CID 107755976
methyl 2-amino-4-(1,3-thiazol-2-ylsulfanyl)butanoate
CID 63034527
methyl 2-amino-4-[ethyl(methyl)amino]-2-phenylbutanoate
CID 116693670
(2R)-2-[(2-methyl-2-phenylpropanoyl)amino]-3-(1,3-thiazol-2-ylsulfanyl)propanoic acid
CID 71290427
methyl (2R)-2-amino-4-methyl-2-phenylpentanoate
CID 142371197
3-(1,3-thiazol-2-ylsulfanyl)propanehydrazide
CID 63581997
methyl 2-amino-4-(2,5-dioxopyrrolidin-1-yl)-2-phenylbutanoate
CID 116694039
2-ethyl-2-(methylamino)-5-(1,3-thiazol-2-ylsulfanyl)pentanoic acid
CID 106807442

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-phenyl-4-(1,3-thiazol-2-ylsulfanyl)butanoate?
The IUPAC name of methyl 2-amino-2-phenyl-4-(1,3-thiazol-2-ylsulfanyl)butanoate (CID 116694693) is methyl 2-amino-2-phenyl-4-(1,3-thiazol-2-ylsulfanyl)butanoate.
What is the SMILES notation for methyl 2-amino-2-phenyl-4-(1,3-thiazol-2-ylsulfanyl)butanoate?
The canonical SMILES for methyl 2-amino-2-phenyl-4-(1,3-thiazol-2-ylsulfanyl)butanoate is COC(=O)C(N)(CCSc1nccs1)c1ccccc1.
What is the InChIKey of methyl 2-amino-2-phenyl-4-(1,3-thiazol-2-ylsulfanyl)butanoate?
The InChIKey is IREGIYYQWMEDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S2/c1-18-12(17)14(15,11-5-3-2-4-6-11)7-9-19-13-16-8-10-20-13/h2-6,8,10H,7,9,15H2,1H3.
What are the key properties of methyl 2-amino-2-phenyl-4-(1,3-thiazol-2-ylsulfanyl)butanoate?
methyl 2-amino-2-phenyl-4-(1,3-thiazol-2-ylsulfanyl)butanoate has a molecular weight of 308.43 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-phenyl-4-(1,3-thiazol-2-ylsulfanyl)butanoate is sourced from PubChem (CID 116694693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).