S-benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate

C15H21NO3S — CID 25108812

IUPACS-benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)SCc1ccccc1
InChIInChI=1S/C15H21NO3S/c1-11(16-14(18)19-15(2,3)4)13(17)20-10-12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,16,18)/t11-/m0/s1
InChIKeyUDOQCOOYMSAKSV-NSHDSACASA-N
MW295.40 g/mol
LogP3.36
Rot. Bonds4

About S-benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate

S-benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate (PubChem CID 25108812) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is S-benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate.

Molecular Properties

Compound NameS-benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
PubChem CID25108812
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC NameS-benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)SCc1ccccc1
InChIInChI=1S/C15H21NO3S/c1-11(16-14(18)19-15(2,3)4)13(17)20-10-12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,16,18)/t11-/m0/s1
InChIKeyUDOQCOOYMSAKSV-NSHDSACASA-N
XLogP3.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate?
The IUPAC name of S-benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate (CID 25108812) is S-benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate.
What is the SMILES notation for S-benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate?
The canonical SMILES for S-benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate is C[C@H](NC(=O)OC(C)(C)C)C(=O)SCc1ccccc1.
What is the InChIKey of S-benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate?
The InChIKey is UDOQCOOYMSAKSV-NSHDSACASA-N. The full InChI is InChI=1S/C15H21NO3S/c1-11(16-14(18)19-15(2,3)4)13(17)20-10-12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,16,18)/t11-/m0/s1.
What are the key properties of S-benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate?
S-benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate has a molecular weight of 295.40 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate is sourced from PubChem (CID 25108812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).