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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Related Compounds

methyl 2-(aminomethyl)-3-(3-methylimidazol-4-yl)propanoate
CID 66117010
methyl (2S)-2-[(3,5-ditert-butylbenzenecarbothioyl)amino]-3-(3-methylimidazol-4-yl)propanoate
CID 25137520
2-amino-3-(3-methylimidazol-4-yl)propanoic acid;2-methyl-3-(3-methylimidazol-4-yl)propanoic acid
CID 158192593
(3S)-3-amino-4-(3-methylimidazol-4-yl)butan-2-one
CID 59371796
(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid
CID 67703673
[tert-butyl(dimethyl)silyl] 2-[[tert-butyl(dimethyl)silyl]amino]-3-(3-methylimidazol-4-yl)propanoate
CID 552682
copper bis((2S)-2-[(2-aminoacetyl)amino]-3-(3-methylimidazol-4-yl)propanoate)
CID 20821114
(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoyl chloride
CID 57324363
methyl (2S)-2-[(3,5-ditert-butyl-2-hydroxybenzenecarbothioyl)amino]-3-(3-methylimidazol-4-yl)propanoate
CID 135869190
(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7018763
(2S)-2-[[(E)-2-methylbut-2-enoyl]amino]-3-(3-methylimidazol-4-yl)propanoic acid
CID 25206684
methyl 2-methyl-4-(3-methylimidazol-4-yl)-4-oxobutanoate
CID 66116822

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).