tert-butyl N-[(1R)-2,2-dimethyl-3-[(5-methyl-1,3-thiazol-2-yl)methylamino]-3-oxo-1-phenylpropyl]carbamate

C21H29N3O3S — CID 124884885

IUPACtert-butyl N-[(1R)-2,2-dimethyl-3-[(5-methyl-1,3-thiazol-2-yl)methylamino]-3-oxo-1-phenylpropyl]carbamate
SMILESCc1cnc(CNC(=O)C(C)(C)[C@H](NC(=O)OC(C)(C)C)c2ccccc2)s1
InChIInChI=1S/C21H29N3O3S/c1-14-12-22-16(28-14)13-23-18(25)21(5,6)17(15-10-8-7-9-11-15)24-19(26)27-20(2,3)4/h7-12,17H,13H2,1-6H3,(H,23,25)(H,24,26)/t17-/m1/s1
InChIKeyIBORYQWRNHSCJF-QGZVFWFLSA-N
MW403.55 g/mol
LogP4.36
Rot. Bonds6

About tert-butyl N-[(1R)-2,2-dimethyl-3-[(5-methyl-1,3-thiazol-2-yl)methylamino]-3-oxo-1-phenylpropyl]carbamate

tert-butyl N-[(1R)-2,2-dimethyl-3-[(5-methyl-1,3-thiazol-2-yl)methylamino]-3-oxo-1-phenylpropyl]carbamate (PubChem CID 124884885) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2,2-dimethyl-3-[(5-methyl-1,3-thiazol-2-yl)methylamino]-3-oxo-1-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2,2-dimethyl-3-[(5-methyl-1,3-thiazol-2-yl)methylamino]-3-oxo-1-phenylpropyl]carbamate
PubChem CID124884885
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Nametert-butyl N-[(1R)-2,2-dimethyl-3-[(5-methyl-1,3-thiazol-2-yl)methylamino]-3-oxo-1-phenylpropyl]carbamate
SMILESCc1cnc(CNC(=O)C(C)(C)[C@H](NC(=O)OC(C)(C)C)c2ccccc2)s1
InChIInChI=1S/C21H29N3O3S/c1-14-12-22-16(28-14)13-23-18(25)21(5,6)17(15-10-8-7-9-11-15)24-19(26)27-20(2,3)4/h7-12,17H,13H2,1-6H3,(H,23,25)(H,24,26)/t17-/m1/s1
InChIKeyIBORYQWRNHSCJF-QGZVFWFLSA-N
XLogP4.36
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2,2-dimethyl-3-[(5-methyl-1,3-thiazol-2-yl)methylamino]-3-oxo-1-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-2,2-dimethyl-3-[(5-methyl-1,3-thiazol-2-yl)methylamino]-3-oxo-1-phenylpropyl]carbamate (CID 124884885) is tert-butyl N-[(1R)-2,2-dimethyl-3-[(5-methyl-1,3-thiazol-2-yl)methylamino]-3-oxo-1-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-2,2-dimethyl-3-[(5-methyl-1,3-thiazol-2-yl)methylamino]-3-oxo-1-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-2,2-dimethyl-3-[(5-methyl-1,3-thiazol-2-yl)methylamino]-3-oxo-1-phenylpropyl]carbamate is Cc1cnc(CNC(=O)C(C)(C)[C@H](NC(=O)OC(C)(C)C)c2ccccc2)s1.
What is the InChIKey of tert-butyl N-[(1R)-2,2-dimethyl-3-[(5-methyl-1,3-thiazol-2-yl)methylamino]-3-oxo-1-phenylpropyl]carbamate?
The InChIKey is IBORYQWRNHSCJF-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-14-12-22-16(28-14)13-23-18(25)21(5,6)17(15-10-8-7-9-11-15)24-19(26)27-20(2,3)4/h7-12,17H,13H2,1-6H3,(H,23,25)(H,24,26)/t17-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-2,2-dimethyl-3-[(5-methyl-1,3-thiazol-2-yl)methylamino]-3-oxo-1-phenylpropyl]carbamate?
tert-butyl N-[(1R)-2,2-dimethyl-3-[(5-methyl-1,3-thiazol-2-yl)methylamino]-3-oxo-1-phenylpropyl]carbamate has a molecular weight of 403.55 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2,2-dimethyl-3-[(5-methyl-1,3-thiazol-2-yl)methylamino]-3-oxo-1-phenylpropyl]carbamate is sourced from PubChem (CID 124884885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).