methyl (2R)-2-acetamido-3-phenylsulfanylpropanoate

C12H15NO3S — CID 2723737

IUPACmethyl (2R)-2-acetamido-3-phenylsulfanylpropanoate
SMILESCOC(=O)[C@H](CSc1ccccc1)NC(C)=O
InChIInChI=1S/C12H15NO3S/c1-9(14)13-11(12(15)16-2)8-17-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,13,14)/t11-/m0/s1
InChIKeyHUYWFRCRPJBZMM-NSHDSACASA-N
MW253.32 g/mol
LogP1.46
Rot. Bonds5

About methyl (2R)-2-acetamido-3-phenylsulfanylpropanoate

methyl (2R)-2-acetamido-3-phenylsulfanylpropanoate (PubChem CID 2723737) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is methyl (2R)-2-acetamido-3-phenylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-acetamido-3-phenylsulfanylpropanoate
PubChem CID2723737
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Namemethyl (2R)-2-acetamido-3-phenylsulfanylpropanoate
SMILESCOC(=O)[C@H](CSc1ccccc1)NC(C)=O
InChIInChI=1S/C12H15NO3S/c1-9(14)13-11(12(15)16-2)8-17-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,13,14)/t11-/m0/s1
InChIKeyHUYWFRCRPJBZMM-NSHDSACASA-N
XLogP1.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-acetamido-3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 65442211
2-acetamido-N-(2-amino-2-oxoethyl)-3-phenylsulfanylpropanamide
CID 3507382
methyl 3-phenylsulfanyl-2-(phenylsulfanylmethyl)propanoate
CID 13347330
methyl (2R)-2-acetamido-3-(2-phenylethynylsulfanyl)propanoate
CID 156769302
2-acetamido-N-(2-phenylethyl)-3-phenylsulfanylpropanamide
CID 4286385
methane;methyl 2-acetamido-3-(2-phenylethynylsulfanyl)propanoate
CID 175425691
methyl 2-acetamido-3-(3-amino-2-methylphenyl)sulfanylpropanoate
CID 79143989
2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid
CID 21322489
methyl (2R)-2-acetamido-3-methylsulfanylpropanoate
CID 13059384
methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 54565842
2-acetamido-N-butyl-N-methyl-3-phenylsulfanylpropanamide
CID 3435227
methyl 2-acetamido-3-propan-2-ylsulfanylpropanoate
CID 58759760

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-acetamido-3-phenylsulfanylpropanoate?
The IUPAC name of methyl (2R)-2-acetamido-3-phenylsulfanylpropanoate (CID 2723737) is methyl (2R)-2-acetamido-3-phenylsulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-acetamido-3-phenylsulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-acetamido-3-phenylsulfanylpropanoate is COC(=O)[C@H](CSc1ccccc1)NC(C)=O.
What is the InChIKey of methyl (2R)-2-acetamido-3-phenylsulfanylpropanoate?
The InChIKey is HUYWFRCRPJBZMM-NSHDSACASA-N. The full InChI is InChI=1S/C12H15NO3S/c1-9(14)13-11(12(15)16-2)8-17-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,13,14)/t11-/m0/s1.
What are the key properties of methyl (2R)-2-acetamido-3-phenylsulfanylpropanoate?
methyl (2R)-2-acetamido-3-phenylsulfanylpropanoate has a molecular weight of 253.32 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-acetamido-3-phenylsulfanylpropanoate is sourced from PubChem (CID 2723737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).