2-amino-2-[(4S)-4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl]ethanesulfonic acid

C7H12N2O6S — CID 11299732

IUPAC2-amino-2-[(4S)-4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl]ethanesulfonic acid
SMILESCOC(=O)[C@@H]1COC(C(N)CS(=O)(=O)O)=N1
InChIInChI=1S/C7H12N2O6S/c1-14-7(10)5-2-15-6(9-5)4(8)3-16(11,12)13/h4-5H,2-3,8H2,1H3,(H,11,12,13)/t4?,5-/m0/s1
InChIKeyJEZYXSJZMAVFNH-AKGZTFGVSA-N
MW252.25 g/mol
LogP-1.83
Rot. Bonds4

About 2-amino-2-[(4S)-4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl]ethanesulfonic acid

2-amino-2-[(4S)-4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl]ethanesulfonic acid (PubChem CID 11299732) has the molecular formula C7H12N2O6S and a molecular weight of 252.25 g/mol. Its IUPAC name is 2-amino-2-[(4S)-4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-amino-2-[(4S)-4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl]ethanesulfonic acid
PubChem CID11299732
Molecular FormulaC7H12N2O6S
Molecular Weight252.25 g/mol
Exact Mass252.04
IUPAC Name2-amino-2-[(4S)-4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl]ethanesulfonic acid
SMILESCOC(=O)[C@@H]1COC(C(N)CS(=O)(=O)O)=N1
InChIInChI=1S/C7H12N2O6S/c1-14-7(10)5-2-15-6(9-5)4(8)3-16(11,12)13/h4-5H,2-3,8H2,1H3,(H,11,12,13)/t4?,5-/m0/s1
InChIKeyJEZYXSJZMAVFNH-AKGZTFGVSA-N
XLogP-1.83
TPSA128.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 5-1.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[(4S)-4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl]ethanesulfonic acid?
The IUPAC name of 2-amino-2-[(4S)-4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl]ethanesulfonic acid (CID 11299732) is 2-amino-2-[(4S)-4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl]ethanesulfonic acid.
What is the SMILES notation for 2-amino-2-[(4S)-4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl]ethanesulfonic acid?
The canonical SMILES for 2-amino-2-[(4S)-4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl]ethanesulfonic acid is COC(=O)[C@@H]1COC(C(N)CS(=O)(=O)O)=N1.
What is the InChIKey of 2-amino-2-[(4S)-4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl]ethanesulfonic acid?
The InChIKey is JEZYXSJZMAVFNH-AKGZTFGVSA-N. The full InChI is InChI=1S/C7H12N2O6S/c1-14-7(10)5-2-15-6(9-5)4(8)3-16(11,12)13/h4-5H,2-3,8H2,1H3,(H,11,12,13)/t4?,5-/m0/s1.
What are the key properties of 2-amino-2-[(4S)-4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl]ethanesulfonic acid?
2-amino-2-[(4S)-4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl]ethanesulfonic acid has a molecular weight of 252.25 g/mol, XLogP of -1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[(4S)-4-methoxycarbonyl-4,5-dihydro-1,3-oxazol-2-yl]ethanesulfonic acid is sourced from PubChem (CID 11299732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).