(2S)-2-azaniumyl-3-[3-(carboxylatomethoxy)-5-methyl-1,2-oxazol-4-yl]propanoate

C9H11N2O6- — CID 7020310

IUPAC(2S)-2-azaniumyl-3-[3-(carboxylatomethoxy)-5-methyl-1,2-oxazol-4-yl]propanoate
SMILESCc1onc(OCC(=O)[O-])c1C[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C9H12N2O6/c1-4-5(2-6(10)9(14)15)8(11-17-4)16-3-7(12)13/h6H,2-3,10H2,1H3,(H,12,13)(H,14,15)/p-1/t6-/m0/s1
InChIKeyOKLRJJIBPYTEDZ-LURJTMIESA-M
MW243.19 g/mol
LogP-3.99
Rot. Bonds6

About (2S)-2-azaniumyl-3-[3-(carboxylatomethoxy)-5-methyl-1,2-oxazol-4-yl]propanoate

(2S)-2-azaniumyl-3-[3-(carboxylatomethoxy)-5-methyl-1,2-oxazol-4-yl]propanoate (PubChem CID 7020310) has the molecular formula C9H11N2O6- and a molecular weight of 243.19 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-[3-(carboxylatomethoxy)-5-methyl-1,2-oxazol-4-yl]propanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-[3-(carboxylatomethoxy)-5-methyl-1,2-oxazol-4-yl]propanoate
PubChem CID7020310
Molecular FormulaC9H11N2O6-
Molecular Weight243.19 g/mol
Exact Mass243.06
IUPAC Name(2S)-2-azaniumyl-3-[3-(carboxylatomethoxy)-5-methyl-1,2-oxazol-4-yl]propanoate
SMILESCc1onc(OCC(=O)[O-])c1C[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C9H12N2O6/c1-4-5(2-6(10)9(14)15)8(11-17-4)16-3-7(12)13/h6H,2-3,10H2,1H3,(H,12,13)(H,14,15)/p-1/t6-/m0/s1
InChIKeyOKLRJJIBPYTEDZ-LURJTMIESA-M
XLogP-3.99
TPSA143.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.19
LogP ≤ 5-3.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-amino-3-[3-(carboxymethoxy)-5-methyl-1,2-oxazol-4-yl]propanoic acid
CID 7020311
[5-methyl-3-(2-methylpropoxy)-1,2-oxazol-4-yl]methanol
CID 66643582
2-amino-3-[3-(carboxymethoxy)-5-methyl-1,2-oxazol-4-yl]propanoic acid;(2S,3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid
CID 46905300
(2R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]propanoic acid
CID 104875222
4-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 62076063
(2R)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoic acid
CID 92845870
4-ethyl-3-methoxy-5-methyl-1,2-oxazole
CID 122546056
3-amino-1-(3,5-dimethyl-1,2-oxazol-4-yl)butan-2-one
CID 82407822
methyl 4-(chloromethyl)-5-methyl-1,2-oxazole-3-carboxylate
CID 50896490
(2S,4S)-2-azaniumyl-4-methylpentanedioate
CID 6971090
2-amino-3-[3-(carboxymethoxy)-5-(2,2-dimethylpropyl)-1,2-oxazol-4-yl]propanoic acid
CID 10542208
3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2,5-dimethylphenyl)propanoic acid
CID 82140292

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-3-[3-(carboxylatomethoxy)-5-methyl-1,2-oxazol-4-yl]propanoate?
The IUPAC name of (2S)-2-azaniumyl-3-[3-(carboxylatomethoxy)-5-methyl-1,2-oxazol-4-yl]propanoate (CID 7020310) is (2S)-2-azaniumyl-3-[3-(carboxylatomethoxy)-5-methyl-1,2-oxazol-4-yl]propanoate.
What is the SMILES notation for (2S)-2-azaniumyl-3-[3-(carboxylatomethoxy)-5-methyl-1,2-oxazol-4-yl]propanoate?
The canonical SMILES for (2S)-2-azaniumyl-3-[3-(carboxylatomethoxy)-5-methyl-1,2-oxazol-4-yl]propanoate is Cc1onc(OCC(=O)[O-])c1C[C@H]([NH3+])C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-3-[3-(carboxylatomethoxy)-5-methyl-1,2-oxazol-4-yl]propanoate?
The InChIKey is OKLRJJIBPYTEDZ-LURJTMIESA-M. The full InChI is InChI=1S/C9H12N2O6/c1-4-5(2-6(10)9(14)15)8(11-17-4)16-3-7(12)13/h6H,2-3,10H2,1H3,(H,12,13)(H,14,15)/p-1/t6-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-3-[3-(carboxylatomethoxy)-5-methyl-1,2-oxazol-4-yl]propanoate?
(2S)-2-azaniumyl-3-[3-(carboxylatomethoxy)-5-methyl-1,2-oxazol-4-yl]propanoate has a molecular weight of 243.19 g/mol, XLogP of -3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-3-[3-(carboxylatomethoxy)-5-methyl-1,2-oxazol-4-yl]propanoate is sourced from PubChem (CID 7020310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).