methyl 3-(5-chloro-1,3-benzothiazol-2-yl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate

C20H26ClN3O5S — CID 59909576

IUPACmethyl 3-(5-chloro-1,3-benzothiazol-2-yl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C20H26ClN3O5S/c1-10(2)17(24-20(27)29-11(3)4)18(26)22-14(9-16(25)28-5)19-23-13-8-12(21)6-7-15(13)30-19/h6-8,10-11,14,17H,9H2,1-5H3,(H,22,26)(H,24,27)/t14?,17-/m0/s1
InChIKeyBCDPFPPADHZFBE-JRZJBTRGSA-N
MW455.96 g/mol
LogP3.83
Rot. Bonds8

About methyl 3-(5-chloro-1,3-benzothiazol-2-yl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate

methyl 3-(5-chloro-1,3-benzothiazol-2-yl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate (PubChem CID 59909576) has the molecular formula C20H26ClN3O5S and a molecular weight of 455.96 g/mol. Its IUPAC name is methyl 3-(5-chloro-1,3-benzothiazol-2-yl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(5-chloro-1,3-benzothiazol-2-yl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate
PubChem CID59909576
Molecular FormulaC20H26ClN3O5S
Molecular Weight455.96 g/mol
Exact Mass455.13
IUPAC Namemethyl 3-(5-chloro-1,3-benzothiazol-2-yl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C20H26ClN3O5S/c1-10(2)17(24-20(27)29-11(3)4)18(26)22-14(9-16(25)28-5)19-23-13-8-12(21)6-7-15(13)30-19/h6-8,10-11,14,17H,9H2,1-5H3,(H,22,26)(H,24,27)/t14?,17-/m0/s1
InChIKeyBCDPFPPADHZFBE-JRZJBTRGSA-N
XLogP3.83
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.96
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-chloro-1,3-benzothiazol-2-yl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate?
The IUPAC name of methyl 3-(5-chloro-1,3-benzothiazol-2-yl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate (CID 59909576) is methyl 3-(5-chloro-1,3-benzothiazol-2-yl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate.
What is the SMILES notation for methyl 3-(5-chloro-1,3-benzothiazol-2-yl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate?
The canonical SMILES for methyl 3-(5-chloro-1,3-benzothiazol-2-yl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate is COC(=O)CC(NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)c1nc2cc(Cl)ccc2s1.
What is the InChIKey of methyl 3-(5-chloro-1,3-benzothiazol-2-yl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate?
The InChIKey is BCDPFPPADHZFBE-JRZJBTRGSA-N. The full InChI is InChI=1S/C20H26ClN3O5S/c1-10(2)17(24-20(27)29-11(3)4)18(26)22-14(9-16(25)28-5)19-23-13-8-12(21)6-7-15(13)30-19/h6-8,10-11,14,17H,9H2,1-5H3,(H,22,26)(H,24,27)/t14?,17-/m0/s1.
What are the key properties of methyl 3-(5-chloro-1,3-benzothiazol-2-yl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate?
methyl 3-(5-chloro-1,3-benzothiazol-2-yl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate has a molecular weight of 455.96 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-chloro-1,3-benzothiazol-2-yl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate is sourced from PubChem (CID 59909576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).