tert-butyl (2S)-3-(4-aminooxysulfonylphenyl)-2-(5-phenyl-1,3-thiazol-2-yl)propanoate

C22H24N2O5S2 — CID 175260183

IUPACtert-butyl (2S)-3-(4-aminooxysulfonylphenyl)-2-(5-phenyl-1,3-thiazol-2-yl)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(S(=O)(=O)ON)cc1)c1ncc(-c2ccccc2)s1
InChIInChI=1S/C22H24N2O5S2/c1-22(2,3)28-21(25)18(13-15-9-11-17(12-10-15)31(26,27)29-23)20-24-14-19(30-20)16-7-5-4-6-8-16/h4-12,14,18H,13,23H2,1-3H3/t18-/m1/s1
InChIKeyPOBJTERFZCTGBJ-GOSISDBHSA-N
MW460.58 g/mol
LogP4.06
Rot. Bonds7

About tert-butyl (2S)-3-(4-aminooxysulfonylphenyl)-2-(5-phenyl-1,3-thiazol-2-yl)propanoate

tert-butyl (2S)-3-(4-aminooxysulfonylphenyl)-2-(5-phenyl-1,3-thiazol-2-yl)propanoate (PubChem CID 175260183) has the molecular formula C22H24N2O5S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is tert-butyl (2S)-3-(4-aminooxysulfonylphenyl)-2-(5-phenyl-1,3-thiazol-2-yl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-(4-aminooxysulfonylphenyl)-2-(5-phenyl-1,3-thiazol-2-yl)propanoate
PubChem CID175260183
Molecular FormulaC22H24N2O5S2
Molecular Weight460.58 g/mol
Exact Mass460.11
IUPAC Nametert-butyl (2S)-3-(4-aminooxysulfonylphenyl)-2-(5-phenyl-1,3-thiazol-2-yl)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(S(=O)(=O)ON)cc1)c1ncc(-c2ccccc2)s1
InChIInChI=1S/C22H24N2O5S2/c1-22(2,3)28-21(25)18(13-15-9-11-17(12-10-15)31(26,27)29-23)20-24-14-19(30-20)16-7-5-4-6-8-16/h4-12,14,18H,13,23H2,1-3H3/t18-/m1/s1
InChIKeyPOBJTERFZCTGBJ-GOSISDBHSA-N
XLogP4.06
TPSA108.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

amino 4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]ethyl]benzenesulfonate
CID 174635222
tert-butyl (2R)-2-benzyl-3-(4-methylphenyl)sulfonyloxypropanoate
CID 87909464
tert-butyl 2-[4-(5-phenyl-1,3-thiazol-2-yl)phenyl]sulfanylpropanoate
CID 59983461
tert-butyl 2-amino-3-(4-phenylphenyl)propanoate;hydrochloride
CID 141206452
tert-butyl 3-phenyl-2-(sulfamoylamino)propanoate
CID 115756313
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005
amino 4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzenesulfonate
CID 174692267
tert-butyl (2S)-2-amino-3-[5-(benzenesulfonyloxy)-2-pyridinyl]propanoate
CID 11234301
tert-butyl (2R)-3-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-2-(tritylamino)propanoate
CID 124597074
4-O-tert-butyl 1-O-methyl 2-amino-3-[(4-phenylphenyl)methyl]butanedioate
CID 70084320
[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-thiazol-5-yl] trifluoromethanesulfonate
CID 56954466
4-(5-phenyl-1,3-thiazol-2-yl)benzenesulfonic acid
CID 88788376

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-(4-aminooxysulfonylphenyl)-2-(5-phenyl-1,3-thiazol-2-yl)propanoate?
The IUPAC name of tert-butyl (2S)-3-(4-aminooxysulfonylphenyl)-2-(5-phenyl-1,3-thiazol-2-yl)propanoate (CID 175260183) is tert-butyl (2S)-3-(4-aminooxysulfonylphenyl)-2-(5-phenyl-1,3-thiazol-2-yl)propanoate.
What is the SMILES notation for tert-butyl (2S)-3-(4-aminooxysulfonylphenyl)-2-(5-phenyl-1,3-thiazol-2-yl)propanoate?
The canonical SMILES for tert-butyl (2S)-3-(4-aminooxysulfonylphenyl)-2-(5-phenyl-1,3-thiazol-2-yl)propanoate is CC(C)(C)OC(=O)[C@H](Cc1ccc(S(=O)(=O)ON)cc1)c1ncc(-c2ccccc2)s1.
What is the InChIKey of tert-butyl (2S)-3-(4-aminooxysulfonylphenyl)-2-(5-phenyl-1,3-thiazol-2-yl)propanoate?
The InChIKey is POBJTERFZCTGBJ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H24N2O5S2/c1-22(2,3)28-21(25)18(13-15-9-11-17(12-10-15)31(26,27)29-23)20-24-14-19(30-20)16-7-5-4-6-8-16/h4-12,14,18H,13,23H2,1-3H3/t18-/m1/s1.
What are the key properties of tert-butyl (2S)-3-(4-aminooxysulfonylphenyl)-2-(5-phenyl-1,3-thiazol-2-yl)propanoate?
tert-butyl (2S)-3-(4-aminooxysulfonylphenyl)-2-(5-phenyl-1,3-thiazol-2-yl)propanoate has a molecular weight of 460.58 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-(4-aminooxysulfonylphenyl)-2-(5-phenyl-1,3-thiazol-2-yl)propanoate is sourced from PubChem (CID 175260183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).