tert-butyl 3-[[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]methyl]azetidine-1-carboxylate

C18H28N4O5S — CID 97248950

IUPACtert-butyl 3-[[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]methyl]azetidine-1-carboxylate
SMILESCc1cc(NC(=O)[C@@H](C)SCC(=O)NCC2CN(C(=O)OC(C)(C)C)C2)no1
InChIInChI=1S/C18H28N4O5S/c1-11-6-14(21-27-11)20-16(24)12(2)28-10-15(23)19-7-13-8-22(9-13)17(25)26-18(3,4)5/h6,12-13H,7-10H2,1-5H3,(H,19,23)(H,20,21,24)/t12-/m1/s1
InChIKeyVTCOBIAZTHBDKA-GFCCVEGCSA-N
MW412.51 g/mol
LogP2.03
Rot. Bonds7

About tert-butyl 3-[[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]methyl]azetidine-1-carboxylate

tert-butyl 3-[[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]methyl]azetidine-1-carboxylate (PubChem CID 97248950) has the molecular formula C18H28N4O5S and a molecular weight of 412.51 g/mol. Its IUPAC name is tert-butyl 3-[[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]methyl]azetidine-1-carboxylate
PubChem CID97248950
Molecular FormulaC18H28N4O5S
Molecular Weight412.51 g/mol
Exact Mass412.18
IUPAC Nametert-butyl 3-[[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]methyl]azetidine-1-carboxylate
SMILESCc1cc(NC(=O)[C@@H](C)SCC(=O)NCC2CN(C(=O)OC(C)(C)C)C2)no1
InChIInChI=1S/C18H28N4O5S/c1-11-6-14(21-27-11)20-16(24)12(2)28-10-15(23)19-7-13-8-22(9-13)17(25)26-18(3,4)5/h6,12-13H,7-10H2,1-5H3,(H,19,23)(H,20,21,24)/t12-/m1/s1
InChIKeyVTCOBIAZTHBDKA-GFCCVEGCSA-N
XLogP2.03
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]methyl]azetidine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]methyl]azetidine-1-carboxylate (CID 97248950) is tert-butyl 3-[[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]methyl]azetidine-1-carboxylate is Cc1cc(NC(=O)[C@@H](C)SCC(=O)NCC2CN(C(=O)OC(C)(C)C)C2)no1.
What is the InChIKey of tert-butyl 3-[[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]methyl]azetidine-1-carboxylate?
The InChIKey is VTCOBIAZTHBDKA-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H28N4O5S/c1-11-6-14(21-27-11)20-16(24)12(2)28-10-15(23)19-7-13-8-22(9-13)17(25)26-18(3,4)5/h6,12-13H,7-10H2,1-5H3,(H,19,23)(H,20,21,24)/t12-/m1/s1.
What are the key properties of tert-butyl 3-[[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]methyl]azetidine-1-carboxylate?
tert-butyl 3-[[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]methyl]azetidine-1-carboxylate has a molecular weight of 412.51 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 97248950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).