[2-(methanesulfonamido)phenyl] (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C16H24N2O6S — CID 174809837

IUPAC[2-(methanesulfonamido)phenyl] (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@@H](CNC(=O)OC(C)(C)C)C(=O)Oc1ccccc1NS(C)(=O)=O
InChIInChI=1S/C16H24N2O6S/c1-11(10-17-15(20)24-16(2,3)4)14(19)23-13-9-7-6-8-12(13)18-25(5,21)22/h6-9,11,18H,10H2,1-5H3,(H,17,20)/t11-/m0/s1
InChIKeyFPAIWFDTWKFEGK-NSHDSACASA-N
MW372.44 g/mol
LogP2.12
Rot. Bonds6

About [2-(methanesulfonamido)phenyl] (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[2-(methanesulfonamido)phenyl] (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 174809837) has the molecular formula C16H24N2O6S and a molecular weight of 372.44 g/mol. Its IUPAC name is [2-(methanesulfonamido)phenyl] (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[2-(methanesulfonamido)phenyl] (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID174809837
Molecular FormulaC16H24N2O6S
Molecular Weight372.44 g/mol
Exact Mass372.14
IUPAC Name[2-(methanesulfonamido)phenyl] (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@@H](CNC(=O)OC(C)(C)C)C(=O)Oc1ccccc1NS(C)(=O)=O
InChIInChI=1S/C16H24N2O6S/c1-11(10-17-15(20)24-16(2,3)4)14(19)23-13-9-7-6-8-12(13)18-25(5,21)22/h6-9,11,18H,10H2,1-5H3,(H,17,20)/t11-/m0/s1
InChIKeyFPAIWFDTWKFEGK-NSHDSACASA-N
XLogP2.12
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-[2-(methanesulfonamido)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 177279721
(2,5-dihydroxypyrrol-1-yl) (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 90813928
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-methylsulfonyloxyphenyl)ethyl] acetate
CID 87298004
tert-butyl N-[(2R)-2-amino-2-(2,6-dimethoxyphenyl)ethyl]carbamate
CID 99909254
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22996657
tert-butyl N-[3-(4-hydroxyphenyl)-2-methyl-3-oxopropyl]carbamate
CID 174419381
3-[[2-(methanesulfonamido)benzoyl]amino]-2-methylpropanoic acid
CID 119237314
benzyl (2S)-2-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 67634334
ethane;(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 158437158
2-(benzenesulfonamido)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid
CID 67601329
[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] methanesulfonate
CID 175577390
[2-(aminomethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 2-methylpropanoate
CID 174448482

Frequently Asked Questions

What is the IUPAC name of [2-(methanesulfonamido)phenyl] (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [2-(methanesulfonamido)phenyl] (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 174809837) is [2-(methanesulfonamido)phenyl] (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [2-(methanesulfonamido)phenyl] (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [2-(methanesulfonamido)phenyl] (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C[C@@H](CNC(=O)OC(C)(C)C)C(=O)Oc1ccccc1NS(C)(=O)=O.
What is the InChIKey of [2-(methanesulfonamido)phenyl] (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is FPAIWFDTWKFEGK-NSHDSACASA-N. The full InChI is InChI=1S/C16H24N2O6S/c1-11(10-17-15(20)24-16(2,3)4)14(19)23-13-9-7-6-8-12(13)18-25(5,21)22/h6-9,11,18H,10H2,1-5H3,(H,17,20)/t11-/m0/s1.
What are the key properties of [2-(methanesulfonamido)phenyl] (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[2-(methanesulfonamido)phenyl] (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 372.44 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methanesulfonamido)phenyl] (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 174809837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).