methyl 2-[[(2S)-2-(1,3-benzothiazol-2-ylsulfonylamino)-2-phenylacetyl]amino]-2-methylpropanoate

C20H21N3O5S2 — CID 102446178

IUPACmethyl 2-[[(2S)-2-(1,3-benzothiazol-2-ylsulfonylamino)-2-phenylacetyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)[C@@H](NS(=O)(=O)c1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C20H21N3O5S2/c1-20(2,18(25)28-3)22-17(24)16(13-9-5-4-6-10-13)23-30(26,27)19-21-14-11-7-8-12-15(14)29-19/h4-12,16,23H,1-3H3,(H,22,24)/t16-/m0/s1
InChIKeyXUPDNFZUQMLHQQ-INIZCTEOSA-N
MW447.54 g/mol
LogP2.38
Rot. Bonds7

About methyl 2-[[(2S)-2-(1,3-benzothiazol-2-ylsulfonylamino)-2-phenylacetyl]amino]-2-methylpropanoate

methyl 2-[[(2S)-2-(1,3-benzothiazol-2-ylsulfonylamino)-2-phenylacetyl]amino]-2-methylpropanoate (PubChem CID 102446178) has the molecular formula C20H21N3O5S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-(1,3-benzothiazol-2-ylsulfonylamino)-2-phenylacetyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-(1,3-benzothiazol-2-ylsulfonylamino)-2-phenylacetyl]amino]-2-methylpropanoate
PubChem CID102446178
Molecular FormulaC20H21N3O5S2
Molecular Weight447.54 g/mol
Exact Mass447.09
IUPAC Namemethyl 2-[[(2S)-2-(1,3-benzothiazol-2-ylsulfonylamino)-2-phenylacetyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)[C@@H](NS(=O)(=O)c1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C20H21N3O5S2/c1-20(2,18(25)28-3)22-17(24)16(13-9-5-4-6-10-13)23-30(26,27)19-21-14-11-7-8-12-15(14)29-19/h4-12,16,23H,1-3H3,(H,22,24)/t16-/m0/s1
InChIKeyXUPDNFZUQMLHQQ-INIZCTEOSA-N
XLogP2.38
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-(1,3-benzothiazol-2-ylsulfonylamino)-2-phenylacetyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[[(2S)-2-(1,3-benzothiazol-2-ylsulfonylamino)-2-phenylacetyl]amino]-2-methylpropanoate (CID 102446178) is methyl 2-[[(2S)-2-(1,3-benzothiazol-2-ylsulfonylamino)-2-phenylacetyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[(2S)-2-(1,3-benzothiazol-2-ylsulfonylamino)-2-phenylacetyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[(2S)-2-(1,3-benzothiazol-2-ylsulfonylamino)-2-phenylacetyl]amino]-2-methylpropanoate is COC(=O)C(C)(C)NC(=O)[C@@H](NS(=O)(=O)c1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of methyl 2-[[(2S)-2-(1,3-benzothiazol-2-ylsulfonylamino)-2-phenylacetyl]amino]-2-methylpropanoate?
The InChIKey is XUPDNFZUQMLHQQ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21N3O5S2/c1-20(2,18(25)28-3)22-17(24)16(13-9-5-4-6-10-13)23-30(26,27)19-21-14-11-7-8-12-15(14)29-19/h4-12,16,23H,1-3H3,(H,22,24)/t16-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-(1,3-benzothiazol-2-ylsulfonylamino)-2-phenylacetyl]amino]-2-methylpropanoate?
methyl 2-[[(2S)-2-(1,3-benzothiazol-2-ylsulfonylamino)-2-phenylacetyl]amino]-2-methylpropanoate has a molecular weight of 447.54 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-(1,3-benzothiazol-2-ylsulfonylamino)-2-phenylacetyl]amino]-2-methylpropanoate is sourced from PubChem (CID 102446178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).