tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-(2-methyl-1,3-thiazol-4-yl)-1-oxopropan-2-yl]carbamate

C20H35N3O3S — CID 58276841

IUPACtert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-(2-methyl-1,3-thiazol-4-yl)-1-oxopropan-2-yl]carbamate
SMILESCc1nc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N(CC(C)C)CC(C)C)cs1
InChIInChI=1S/C20H35N3O3S/c1-13(2)10-23(11-14(3)4)18(24)17(9-16-12-27-15(5)21-16)22-19(25)26-20(6,7)8/h12-14,17H,9-11H2,1-8H3,(H,22,25)/t17-/m0/s1
InChIKeySZVHDAVEMRHMLU-KRWDZBQOSA-N
MW397.59 g/mol
LogP4.03
Rot. Bonds8

About tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-(2-methyl-1,3-thiazol-4-yl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-(2-methyl-1,3-thiazol-4-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 58276841) has the molecular formula C20H35N3O3S and a molecular weight of 397.59 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-(2-methyl-1,3-thiazol-4-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-(2-methyl-1,3-thiazol-4-yl)-1-oxopropan-2-yl]carbamate
PubChem CID58276841
Molecular FormulaC20H35N3O3S
Molecular Weight397.59 g/mol
Exact Mass397.24
IUPAC Nametert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-(2-methyl-1,3-thiazol-4-yl)-1-oxopropan-2-yl]carbamate
SMILESCc1nc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N(CC(C)C)CC(C)C)cs1
InChIInChI=1S/C20H35N3O3S/c1-13(2)10-23(11-14(3)4)18(24)17(9-16-12-27-15(5)21-16)22-19(25)26-20(6,7)8/h12-14,17H,9-11H2,1-8H3,(H,22,25)/t17-/m0/s1
InChIKeySZVHDAVEMRHMLU-KRWDZBQOSA-N
XLogP4.03
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-(2-methyl-1,3-thiazol-4-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-(2-methyl-1,3-thiazol-4-yl)-1-oxopropan-2-yl]carbamate (CID 58276841) is tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-(2-methyl-1,3-thiazol-4-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-(2-methyl-1,3-thiazol-4-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-(2-methyl-1,3-thiazol-4-yl)-1-oxopropan-2-yl]carbamate is Cc1nc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N(CC(C)C)CC(C)C)cs1.
What is the InChIKey of tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-(2-methyl-1,3-thiazol-4-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is SZVHDAVEMRHMLU-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H35N3O3S/c1-13(2)10-23(11-14(3)4)18(24)17(9-16-12-27-15(5)21-16)22-19(25)26-20(6,7)8/h12-14,17H,9-11H2,1-8H3,(H,22,25)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-(2-methyl-1,3-thiazol-4-yl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-(2-methyl-1,3-thiazol-4-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 397.59 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-3-(2-methyl-1,3-thiazol-4-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 58276841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).