methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate

C16H23NO7S — CID 46181731

IUPACmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OS(C)(=O)=O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO7S/c1-16(2,3)23-15(19)17-13(14(18)22-4)10-11-6-8-12(9-7-11)24-25(5,20)21/h6-9,13H,10H2,1-5H3,(H,17,19)/t13-/m0/s1
InChIKeyHQNPCMWTILQXRU-ZDUSSCGKSA-N
MW373.43 g/mol
LogP1.63
Rot. Bonds6

About methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate (PubChem CID 46181731) has the molecular formula C16H23NO7S and a molecular weight of 373.43 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
PubChem CID46181731
Molecular FormulaC16H23NO7S
Molecular Weight373.43 g/mol
Exact Mass373.12
IUPAC Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OS(C)(=O)=O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO7S/c1-16(2,3)23-15(19)17-13(14(18)22-4)10-11-6-8-12(9-7-11)24-25(5,20)21/h6-9,13H,10H2,1-5H3,(H,17,19)/t13-/m0/s1
InChIKeyHQNPCMWTILQXRU-ZDUSSCGKSA-N
XLogP1.63
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate with MolForge

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

Launch Full Analysis

Related Compounds

benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
CID 23034543
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 87446314
(2,6-dimethoxyphenyl)boronic acid;methyl (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
CID 159216551
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-phenoxyphenoxy)phenyl]propanoate
CID 86618207
methane;methyl 3-[4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 160811097
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-methylpropoxy)phenyl]propanoate
CID 174441374
methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605
methyl 3-(4-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70640475
methyl (2R)-3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 97359092
methyl 3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11438624
methyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10597663

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate (CID 46181731) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(OS(C)(=O)=O)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate?
The InChIKey is HQNPCMWTILQXRU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23NO7S/c1-16(2,3)23-15(19)17-13(14(18)22-4)10-11-6-8-12(9-7-11)24-25(5,20)21/h6-9,13H,10H2,1-5H3,(H,17,19)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate?
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate has a molecular weight of 373.43 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate is sourced from PubChem (CID 46181731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).