methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-phenylpropanoate

C14H21NO3S — CID 10802936

IUPACmethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C[C@H](N[S@](=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C14H21NO3S/c1-14(2,3)19(17)15-12(10-13(16)18-4)11-8-6-5-7-9-11/h5-9,12,15H,10H2,1-4H3/t12-,19+/m0/s1
InChIKeyVNAGLBGAYZPYKI-HXPMCKFVSA-N
MW283.39 g/mol
LogP2.34
Rot. Bonds5

About methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-phenylpropanoate

methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-phenylpropanoate (PubChem CID 10802936) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-phenylpropanoate
PubChem CID10802936
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Namemethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C[C@H](N[S@](=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C14H21NO3S/c1-14(2,3)19(17)15-12(10-13(16)18-4)11-8-6-5-7-9-11/h5-9,12,15H,10H2,1-4H3/t12-,19+/m0/s1
InChIKeyVNAGLBGAYZPYKI-HXPMCKFVSA-N
XLogP2.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-phenylpropanoate (CID 10802936) is methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-phenylpropanoate is COC(=O)C[C@H](N[S@](=O)C(C)(C)C)c1ccccc1.
What is the InChIKey of methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-phenylpropanoate?
The InChIKey is VNAGLBGAYZPYKI-HXPMCKFVSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-14(2,3)19(17)15-12(10-13(16)18-4)11-8-6-5-7-9-11/h5-9,12,15H,10H2,1-4H3/t12-,19+/m0/s1.
What are the key properties of methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-phenylpropanoate?
methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-phenylpropanoate has a molecular weight of 283.39 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 10802936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).