(2S)-2-[(5-tert-butyl-1,2-oxazol-3-yl)methylsulfonylamino]-3-phenylpropanoic acid

C17H22N2O5S — CID 122069352

IUPAC(2S)-2-[(5-tert-butyl-1,2-oxazol-3-yl)methylsulfonylamino]-3-phenylpropanoic acid
SMILESCC(C)(C)c1cc(CS(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)O)no1
InChIInChI=1S/C17H22N2O5S/c1-17(2,3)15-10-13(18-24-15)11-25(22,23)19-14(16(20)21)9-12-7-5-4-6-8-12/h4-8,10,14,19H,9,11H2,1-3H3,(H,20,21)/t14-/m0/s1
InChIKeyJYBLJGFXGCYWHV-AWEZNQCLSA-N
MW366.44 g/mol
LogP2.09
Rot. Bonds7

About (2S)-2-[(5-tert-butyl-1,2-oxazol-3-yl)methylsulfonylamino]-3-phenylpropanoic acid

(2S)-2-[(5-tert-butyl-1,2-oxazol-3-yl)methylsulfonylamino]-3-phenylpropanoic acid (PubChem CID 122069352) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is (2S)-2-[(5-tert-butyl-1,2-oxazol-3-yl)methylsulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-tert-butyl-1,2-oxazol-3-yl)methylsulfonylamino]-3-phenylpropanoic acid
PubChem CID122069352
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name(2S)-2-[(5-tert-butyl-1,2-oxazol-3-yl)methylsulfonylamino]-3-phenylpropanoic acid
SMILESCC(C)(C)c1cc(CS(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)O)no1
InChIInChI=1S/C17H22N2O5S/c1-17(2,3)15-10-13(18-24-15)11-25(22,23)19-14(16(20)21)9-12-7-5-4-6-8-12/h4-8,10,14,19H,9,11H2,1-3H3,(H,20,21)/t14-/m0/s1
InChIKeyJYBLJGFXGCYWHV-AWEZNQCLSA-N
XLogP2.09
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopropyl-2-(ethylsulfonylamino)-3-phenylpropanamide
CID 51107382
2-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid
CID 82840375
(2S)-2-(benzylsulfonylamino)-3-phenylpropanoic acid;1,3-dichloropropan-2-one
CID 159933246
2-(tert-butylsulfamoylamino)-3-phenylpropanoic acid
CID 114805224
2-(2-methoxyethylsulfonylamino)-3-phenylpropanoic acid
CID 55009884
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 1190229
(2S)-2-[(2-methoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid
CID 61359341
2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid
CID 61457000
(2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)methylsulfonylamino]propanoic acid
CID 167978342
(2R)-2-[(2-methoxy-3-phenylpropyl)sulfonylamino]-3-phenylpropanoic acid
CID 122103385
3-phenyl-2-(propan-2-ylsulfamoylamino)propanoic acid
CID 85300232
2-(1-hydroxyethylsulfonylamino)-3-phenylpropanoic acid
CID 176961767

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-tert-butyl-1,2-oxazol-3-yl)methylsulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(5-tert-butyl-1,2-oxazol-3-yl)methylsulfonylamino]-3-phenylpropanoic acid (CID 122069352) is (2S)-2-[(5-tert-butyl-1,2-oxazol-3-yl)methylsulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(5-tert-butyl-1,2-oxazol-3-yl)methylsulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(5-tert-butyl-1,2-oxazol-3-yl)methylsulfonylamino]-3-phenylpropanoic acid is CC(C)(C)c1cc(CS(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)O)no1.
What is the InChIKey of (2S)-2-[(5-tert-butyl-1,2-oxazol-3-yl)methylsulfonylamino]-3-phenylpropanoic acid?
The InChIKey is JYBLJGFXGCYWHV-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-17(2,3)15-10-13(18-24-15)11-25(22,23)19-14(16(20)21)9-12-7-5-4-6-8-12/h4-8,10,14,19H,9,11H2,1-3H3,(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-[(5-tert-butyl-1,2-oxazol-3-yl)methylsulfonylamino]-3-phenylpropanoic acid?
(2S)-2-[(5-tert-butyl-1,2-oxazol-3-yl)methylsulfonylamino]-3-phenylpropanoic acid has a molecular weight of 366.44 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-tert-butyl-1,2-oxazol-3-yl)methylsulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 122069352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).