tert-butyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-(6-chloro-1,3-benzothiazol-2-yl)ethyl]carbamate

C19H26ClN3O3S — CID 70269157

IUPACtert-butyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-(6-chloro-1,3-benzothiazol-2-yl)ethyl]carbamate
SMILESCC(C)[C@H](N)C(=O)N(C(=O)OC(C)(C)C)[C@H](C)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C19H26ClN3O3S/c1-10(2)15(21)17(24)23(18(25)26-19(4,5)6)11(3)16-22-13-8-7-12(20)9-14(13)27-16/h7-11,15H,21H2,1-6H3/t11-,15+/m1/s1
InChIKeyMCQHXGJMAUXHKP-ABAIWWIYSA-N
MW411.96 g/mol
LogP4.76
Rot. Bonds4

About tert-butyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-(6-chloro-1,3-benzothiazol-2-yl)ethyl]carbamate

tert-butyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-(6-chloro-1,3-benzothiazol-2-yl)ethyl]carbamate (PubChem CID 70269157) has the molecular formula C19H26ClN3O3S and a molecular weight of 411.96 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-(6-chloro-1,3-benzothiazol-2-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-(6-chloro-1,3-benzothiazol-2-yl)ethyl]carbamate
PubChem CID70269157
Molecular FormulaC19H26ClN3O3S
Molecular Weight411.96 g/mol
Exact Mass411.14
IUPAC Nametert-butyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-(6-chloro-1,3-benzothiazol-2-yl)ethyl]carbamate
SMILESCC(C)[C@H](N)C(=O)N(C(=O)OC(C)(C)C)[C@H](C)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C19H26ClN3O3S/c1-10(2)15(21)17(24)23(18(25)26-19(4,5)6)11(3)16-22-13-8-7-12(20)9-14(13)27-16/h7-11,15H,21H2,1-6H3/t11-,15+/m1/s1
InChIKeyMCQHXGJMAUXHKP-ABAIWWIYSA-N
XLogP4.76
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.96
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-(6-chloro-1,3-benzothiazol-2-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-(6-chloro-1,3-benzothiazol-2-yl)ethyl]carbamate (CID 70269157) is tert-butyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-(6-chloro-1,3-benzothiazol-2-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-(6-chloro-1,3-benzothiazol-2-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-(6-chloro-1,3-benzothiazol-2-yl)ethyl]carbamate is CC(C)[C@H](N)C(=O)N(C(=O)OC(C)(C)C)[C@H](C)c1nc2ccc(Cl)cc2s1.
What is the InChIKey of tert-butyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-(6-chloro-1,3-benzothiazol-2-yl)ethyl]carbamate?
The InChIKey is MCQHXGJMAUXHKP-ABAIWWIYSA-N. The full InChI is InChI=1S/C19H26ClN3O3S/c1-10(2)15(21)17(24)23(18(25)26-19(4,5)6)11(3)16-22-13-8-7-12(20)9-14(13)27-16/h7-11,15H,21H2,1-6H3/t11-,15+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-(6-chloro-1,3-benzothiazol-2-yl)ethyl]carbamate?
tert-butyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-(6-chloro-1,3-benzothiazol-2-yl)ethyl]carbamate has a molecular weight of 411.96 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-(6-chloro-1,3-benzothiazol-2-yl)ethyl]carbamate is sourced from PubChem (CID 70269157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).