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

C16H24N2O6S — CID 177279721

IUPACmethyl (2S)-3-[2-(methanesulfonamido)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1NS(C)(=O)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H24N2O6S/c1-16(2,3)24-15(20)17-13(14(19)23-4)10-11-8-6-7-9-12(11)18-25(5,21)22/h6-9,13,18H,10H2,1-5H3,(H,17,20)/t13-/m0/s1
InChIKeyMNFIHHTZOZYAIR-ZDUSSCGKSA-N
MW372.44 g/mol
LogP1.67
Rot. Bonds6

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

methyl (2S)-3-[2-(methanesulfonamido)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 177279721) has the molecular formula C16H24N2O6S and a molecular weight of 372.44 g/mol. Its IUPAC name is methyl (2S)-3-[2-(methanesulfonamido)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[2-(methanesulfonamido)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID177279721
Molecular FormulaC16H24N2O6S
Molecular Weight372.44 g/mol
Exact Mass372.14
IUPAC Namemethyl (2S)-3-[2-(methanesulfonamido)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1NS(C)(=O)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H24N2O6S/c1-16(2,3)24-15(20)17-13(14(19)23-4)10-11-8-6-7-9-12(11)18-25(5,21)22/h6-9,13,18H,10H2,1-5H3,(H,17,20)/t13-/m0/s1
InChIKeyMNFIHHTZOZYAIR-ZDUSSCGKSA-N
XLogP1.67
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 ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoate
CID 100981195
methyl (2S)-3-(3-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171104095
methyl (2S)-3-(2-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 71092164
methyl 3-(2-(18F)fluoro-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156599478
methyl 3-(3-fluoro-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156599503
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 3754400
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
CID 46181731
ditert-butyl 2-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]naphthalen-1-yl]propanedioate
CID 11642400
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 15755404

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[2-(methanesulfonamido)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-[2-(methanesulfonamido)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 177279721) is methyl (2S)-3-[2-(methanesulfonamido)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-[2-(methanesulfonamido)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-[2-(methanesulfonamido)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](Cc1ccccc1NS(C)(=O)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-[2-(methanesulfonamido)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is MNFIHHTZOZYAIR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24N2O6S/c1-16(2,3)24-15(20)17-13(14(19)23-4)10-11-8-6-7-9-12(11)18-25(5,21)22/h6-9,13,18H,10H2,1-5H3,(H,17,20)/t13-/m0/s1.
What are the key properties of methyl (2S)-3-[2-(methanesulfonamido)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-[2-(methanesulfonamido)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 372.44 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[2-(methanesulfonamido)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 177279721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).