propan-2-yl (2S,3S)-3-acetamido-2-acetylsulfanyl-3-phenylpropanoate

C16H21NO4S — CID 101060786

IUPACpropan-2-yl (2S,3S)-3-acetamido-2-acetylsulfanyl-3-phenylpropanoate
SMILESCC(=O)N[C@@H](c1ccccc1)[C@H](SC(C)=O)C(=O)OC(C)C
InChIInChI=1S/C16H21NO4S/c1-10(2)21-16(20)15(22-12(4)19)14(17-11(3)18)13-8-6-5-7-9-13/h5-10,14-15H,1-4H3,(H,17,18)/t14-,15-/m0/s1
InChIKeyMNLPNBSOECJTNZ-GJZGRUSLSA-N
MW323.41 g/mol
LogP2.46
Rot. Bonds6

About propan-2-yl (2S,3S)-3-acetamido-2-acetylsulfanyl-3-phenylpropanoate

propan-2-yl (2S,3S)-3-acetamido-2-acetylsulfanyl-3-phenylpropanoate (PubChem CID 101060786) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is propan-2-yl (2S,3S)-3-acetamido-2-acetylsulfanyl-3-phenylpropanoate.

Molecular Properties

Compound Namepropan-2-yl (2S,3S)-3-acetamido-2-acetylsulfanyl-3-phenylpropanoate
PubChem CID101060786
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Namepropan-2-yl (2S,3S)-3-acetamido-2-acetylsulfanyl-3-phenylpropanoate
SMILESCC(=O)N[C@@H](c1ccccc1)[C@H](SC(C)=O)C(=O)OC(C)C
InChIInChI=1S/C16H21NO4S/c1-10(2)21-16(20)15(22-12(4)19)14(17-11(3)18)13-8-6-5-7-9-13/h5-10,14-15H,1-4H3,(H,17,18)/t14-,15-/m0/s1
InChIKeyMNLPNBSOECJTNZ-GJZGRUSLSA-N
XLogP2.46
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (2R,3S)-3-acetamido-2-hydroxy-3-phenylpropanoate
CID 10956433
methyl (2S,3R)-3-acetamido-2-methyl-3-phenylpropanoate
CID 101468384
ethyl (2S,3S)-3-acetamido-2-methyl-3-phenylpropanoate
CID 70863317
N-[(1S)-2,2-difluoro-1-phenylethyl]acetamide
CID 129415662
propan-2-yl (2R,3S)-2-hydroxy-3-phenyl-3-[(2-phenylacetyl)amino]propanoate
CID 102238912
propan-2-yl (2S)-2-bromo-2-phenylacetate
CID 124636083
methyl (2R)-2-acetamido-2-phenylacetate
CID 10921683
[(2R)-1-amino-1-oxopropan-2-yl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132707
propan-2-yl (2R)-2-phenylbutanoate
CID 15006686
N-[(1R,2R)-2-bromo-3-oxo-1,3-diphenylpropyl]acetamide
CID 11221694
methyl 2-phenyl-2-(propan-2-yloxycarbonylamino)acetate
CID 62115268
iodo (2S)-2-acetamido-3,3-diphenylpropanoate
CID 71157031

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,3S)-3-acetamido-2-acetylsulfanyl-3-phenylpropanoate?
The IUPAC name of propan-2-yl (2S,3S)-3-acetamido-2-acetylsulfanyl-3-phenylpropanoate (CID 101060786) is propan-2-yl (2S,3S)-3-acetamido-2-acetylsulfanyl-3-phenylpropanoate.
What is the SMILES notation for propan-2-yl (2S,3S)-3-acetamido-2-acetylsulfanyl-3-phenylpropanoate?
The canonical SMILES for propan-2-yl (2S,3S)-3-acetamido-2-acetylsulfanyl-3-phenylpropanoate is CC(=O)N[C@@H](c1ccccc1)[C@H](SC(C)=O)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S,3S)-3-acetamido-2-acetylsulfanyl-3-phenylpropanoate?
The InChIKey is MNLPNBSOECJTNZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-10(2)21-16(20)15(22-12(4)19)14(17-11(3)18)13-8-6-5-7-9-13/h5-10,14-15H,1-4H3,(H,17,18)/t14-,15-/m0/s1.
What are the key properties of propan-2-yl (2S,3S)-3-acetamido-2-acetylsulfanyl-3-phenylpropanoate?
propan-2-yl (2S,3S)-3-acetamido-2-acetylsulfanyl-3-phenylpropanoate has a molecular weight of 323.41 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S,3S)-3-acetamido-2-acetylsulfanyl-3-phenylpropanoate is sourced from PubChem (CID 101060786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).