sodium (2R)-3-(benzotriazol-1-yloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonate

C14H17N4NaO7S — CID 23678679

IUPACsodium (2R)-3-(benzotriazol-1-yloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonate
SMILESCC(C)(C)OC(=O)N[C@@H](CS(=O)(=O)[O-])C(=O)On1nnc2ccccc21.[Na+]
InChIInChI=1S/C14H18N4O7S.Na/c1-14(2,3)24-13(20)15-10(8-26(21,22)23)12(19)25-18-11-7-5-4-6-9(11)16-17-18;/h4-7,10H,8H2,1-3H3,(H,15,20)(H,21,22,23);/q;+1/p-1/t10-;/m0./s1
InChIKeyCJYDMAAWIVWRTL-PPHPATTJSA-M
MW408.37 g/mol
LogP-3.17
Rot. Bonds5

About sodium (2R)-3-(benzotriazol-1-yloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonate

sodium (2R)-3-(benzotriazol-1-yloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonate (PubChem CID 23678679) has the molecular formula C14H17N4NaO7S and a molecular weight of 408.37 g/mol. Its IUPAC name is sodium (2R)-3-(benzotriazol-1-yloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonate.

Molecular Properties

Compound Namesodium (2R)-3-(benzotriazol-1-yloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonate
PubChem CID23678679
Molecular FormulaC14H17N4NaO7S
Molecular Weight408.37 g/mol
Exact Mass408.07
IUPAC Namesodium (2R)-3-(benzotriazol-1-yloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonate
SMILESCC(C)(C)OC(=O)N[C@@H](CS(=O)(=O)[O-])C(=O)On1nnc2ccccc21.[Na+]
InChIInChI=1S/C14H18N4O7S.Na/c1-14(2,3)24-13(20)15-10(8-26(21,22)23)12(19)25-18-11-7-5-4-6-9(11)16-17-18;/h4-7,10H,8H2,1-3H3,(H,15,20)(H,21,22,23);/q;+1/p-1/t10-;/m0./s1
InChIKeyCJYDMAAWIVWRTL-PPHPATTJSA-M
XLogP-3.17
TPSA152.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 5-3.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze sodium (2R)-3-(benzotriazol-1-yloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonate with MolForge

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Related Compounds

4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 162505361
tert-butyl N-[1-(benzotriazol-1-yl)-2-methylpropyl]carbamate
CID 3694586
tert-butyl N-[1-(benzotriazol-1-yl)-1-oxopropan-2-yl]carbamate
CID 3812742
benzotriazol-1-yl (2S)-3-phenyl-2-(tritylamino)propanoate
CID 11114077
dicyclopropylmethyl (2R)-3-[2-(benzotriazol-1-yloxymethyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 142719494
cyclopropylmethyl (2R)-3-[4-[benzotriazol-1-yloxy(dideuterio)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 71476287
tert-butyl N-[(2R)-1-amino-3-(benzoylsulfamoyl)-1-oxopropan-2-yl]carbamate
CID 44570447
tert-butyl N-[(2S)-1-(benzotriazole-1-carbothioylamino)-3-methylbutan-2-yl]carbamate
CID 132541320
(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonic acid
CID 12872547
benzotriazol-1-ylmethanol;tert-butyl N-(benzotriazol-1-ylmethyl)carbamate;tert-butyl carbamate
CID 159300973
bis(benzotriazol-1-yl) (2S)-2-benzylbutanedioate
CID 10718031
tert-butyl N-[5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]carbamate
CID 22888646

Frequently Asked Questions

What is the IUPAC name of sodium (2R)-3-(benzotriazol-1-yloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonate?
The IUPAC name of sodium (2R)-3-(benzotriazol-1-yloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonate (CID 23678679) is sodium (2R)-3-(benzotriazol-1-yloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonate.
What is the SMILES notation for sodium (2R)-3-(benzotriazol-1-yloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonate?
The canonical SMILES for sodium (2R)-3-(benzotriazol-1-yloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonate is CC(C)(C)OC(=O)N[C@@H](CS(=O)(=O)[O-])C(=O)On1nnc2ccccc21.[Na+].
What is the InChIKey of sodium (2R)-3-(benzotriazol-1-yloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonate?
The InChIKey is CJYDMAAWIVWRTL-PPHPATTJSA-M. The full InChI is InChI=1S/C14H18N4O7S.Na/c1-14(2,3)24-13(20)15-10(8-26(21,22)23)12(19)25-18-11-7-5-4-6-9(11)16-17-18;/h4-7,10H,8H2,1-3H3,(H,15,20)(H,21,22,23);/q;+1/p-1/t10-;/m0./s1.
What are the key properties of sodium (2R)-3-(benzotriazol-1-yloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonate?
sodium (2R)-3-(benzotriazol-1-yloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonate has a molecular weight of 408.37 g/mol, XLogP of -3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2R)-3-(benzotriazol-1-yloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonate is sourced from PubChem (CID 23678679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).