methyl (2S)-2-(methanesulfonamido)-3-(3-methylimidazol-4-yl)propanoate

C9H15N3O4S — CID 53253986

IUPACmethyl (2S)-2-(methanesulfonamido)-3-(3-methylimidazol-4-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cncn1C)NS(C)(=O)=O
InChIInChI=1S/C9H15N3O4S/c1-12-6-10-5-7(12)4-8(9(13)16-2)11-17(3,14)15/h5-6,8,11H,4H2,1-3H3/t8-/m0/s1
InChIKeyJTEBZIYPCVASQT-QMMMGPOBSA-N
MW261.30 g/mol
LogP-0.95
Rot. Bonds5

About methyl (2S)-2-(methanesulfonamido)-3-(3-methylimidazol-4-yl)propanoate

methyl (2S)-2-(methanesulfonamido)-3-(3-methylimidazol-4-yl)propanoate (PubChem CID 53253986) has the molecular formula C9H15N3O4S and a molecular weight of 261.30 g/mol. Its IUPAC name is methyl (2S)-2-(methanesulfonamido)-3-(3-methylimidazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(methanesulfonamido)-3-(3-methylimidazol-4-yl)propanoate
PubChem CID53253986
Molecular FormulaC9H15N3O4S
Molecular Weight261.30 g/mol
Exact Mass261.08
IUPAC Namemethyl (2S)-2-(methanesulfonamido)-3-(3-methylimidazol-4-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cncn1C)NS(C)(=O)=O
InChIInChI=1S/C9H15N3O4S/c1-12-6-10-5-7(12)4-8(9(13)16-2)11-17(3,14)15/h5-6,8,11H,4H2,1-3H3/t8-/m0/s1
InChIKeyJTEBZIYPCVASQT-QMMMGPOBSA-N
XLogP-0.95
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 5-0.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(methanesulfonamido)-3-(3-methylimidazol-4-yl)propanoate?
The IUPAC name of methyl (2S)-2-(methanesulfonamido)-3-(3-methylimidazol-4-yl)propanoate (CID 53253986) is methyl (2S)-2-(methanesulfonamido)-3-(3-methylimidazol-4-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-(methanesulfonamido)-3-(3-methylimidazol-4-yl)propanoate?
The canonical SMILES for methyl (2S)-2-(methanesulfonamido)-3-(3-methylimidazol-4-yl)propanoate is COC(=O)[C@H](Cc1cncn1C)NS(C)(=O)=O.
What is the InChIKey of methyl (2S)-2-(methanesulfonamido)-3-(3-methylimidazol-4-yl)propanoate?
The InChIKey is JTEBZIYPCVASQT-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15N3O4S/c1-12-6-10-5-7(12)4-8(9(13)16-2)11-17(3,14)15/h5-6,8,11H,4H2,1-3H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-(methanesulfonamido)-3-(3-methylimidazol-4-yl)propanoate?
methyl (2S)-2-(methanesulfonamido)-3-(3-methylimidazol-4-yl)propanoate has a molecular weight of 261.30 g/mol, XLogP of -0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(methanesulfonamido)-3-(3-methylimidazol-4-yl)propanoate is sourced from PubChem (CID 53253986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).