2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (3R,5R,7aS)-5-(sulfanylmethyl)-3,5,7,7a-tetrahydro-2H-[1,3]thiazolo[3,2-c][1,3]thiazole-3-carboxylate

C14H24N2O4S3 — CID 177376224

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (3R,5R,7aS)-5-(sulfanylmethyl)-3,5,7,7a-tetrahydro-2H-[1,3]thiazolo[3,2-c][1,3]thiazole-3-carboxylate
SMILESCC(C)(C)OC(=O)NCCOC(=O)[C@@H]1CS[C@H]2CS[C@H](CS)N21
InChIInChI=1S/C14H24N2O4S3/c1-14(2,3)20-13(18)15-4-5-19-12(17)9-7-22-11-8-23-10(6-21)16(9)11/h9-11,21H,4-8H2,1-3H3,(H,15,18)/t9-,10+,11-/m0/s1
InChIKeyIJNFRRKBNWOGDI-AXFHLTTASA-N
MW380.56 g/mol
LogP1.80
Rot. Bonds5

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (3R,5R,7aS)-5-(sulfanylmethyl)-3,5,7,7a-tetrahydro-2H-[1,3]thiazolo[3,2-c][1,3]thiazole-3-carboxylate

2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (3R,5R,7aS)-5-(sulfanylmethyl)-3,5,7,7a-tetrahydro-2H-[1,3]thiazolo[3,2-c][1,3]thiazole-3-carboxylate (PubChem CID 177376224) has the molecular formula C14H24N2O4S3 and a molecular weight of 380.56 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (3R,5R,7aS)-5-(sulfanylmethyl)-3,5,7,7a-tetrahydro-2H-[1,3]thiazolo[3,2-c][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (3R,5R,7aS)-5-(sulfanylmethyl)-3,5,7,7a-tetrahydro-2H-[1,3]thiazolo[3,2-c][1,3]thiazole-3-carboxylate
PubChem CID177376224
Molecular FormulaC14H24N2O4S3
Molecular Weight380.56 g/mol
Exact Mass380.09
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (3R,5R,7aS)-5-(sulfanylmethyl)-3,5,7,7a-tetrahydro-2H-[1,3]thiazolo[3,2-c][1,3]thiazole-3-carboxylate
SMILESCC(C)(C)OC(=O)NCCOC(=O)[C@@H]1CS[C@H]2CS[C@H](CS)N21
InChIInChI=1S/C14H24N2O4S3/c1-14(2,3)20-13(18)15-4-5-19-12(17)9-7-22-11-8-23-10(6-21)16(9)11/h9-11,21H,4-8H2,1-3H3,(H,15,18)/t9-,10+,11-/m0/s1
InChIKeyIJNFRRKBNWOGDI-AXFHLTTASA-N
XLogP1.80
TPSA67.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.56
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (3R,5R,7aS)-5-(sulfanylmethyl)-3,5,7,7a-tetrahydro-2H-[1,3]thiazolo[3,2-c][1,3]thiazole-3-carboxylate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (3R,5R,7aS)-5-(sulfanylmethyl)-3,5,7,7a-tetrahydro-2H-[1,3]thiazolo[3,2-c][1,3]thiazole-3-carboxylate (CID 177376224) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (3R,5R,7aS)-5-(sulfanylmethyl)-3,5,7,7a-tetrahydro-2H-[1,3]thiazolo[3,2-c][1,3]thiazole-3-carboxylate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (3R,5R,7aS)-5-(sulfanylmethyl)-3,5,7,7a-tetrahydro-2H-[1,3]thiazolo[3,2-c][1,3]thiazole-3-carboxylate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (3R,5R,7aS)-5-(sulfanylmethyl)-3,5,7,7a-tetrahydro-2H-[1,3]thiazolo[3,2-c][1,3]thiazole-3-carboxylate is CC(C)(C)OC(=O)NCCOC(=O)[C@@H]1CS[C@H]2CS[C@H](CS)N21.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (3R,5R,7aS)-5-(sulfanylmethyl)-3,5,7,7a-tetrahydro-2H-[1,3]thiazolo[3,2-c][1,3]thiazole-3-carboxylate?
The InChIKey is IJNFRRKBNWOGDI-AXFHLTTASA-N. The full InChI is InChI=1S/C14H24N2O4S3/c1-14(2,3)20-13(18)15-4-5-19-12(17)9-7-22-11-8-23-10(6-21)16(9)11/h9-11,21H,4-8H2,1-3H3,(H,15,18)/t9-,10+,11-/m0/s1.
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (3R,5R,7aS)-5-(sulfanylmethyl)-3,5,7,7a-tetrahydro-2H-[1,3]thiazolo[3,2-c][1,3]thiazole-3-carboxylate?
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (3R,5R,7aS)-5-(sulfanylmethyl)-3,5,7,7a-tetrahydro-2H-[1,3]thiazolo[3,2-c][1,3]thiazole-3-carboxylate has a molecular weight of 380.56 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (3R,5R,7aS)-5-(sulfanylmethyl)-3,5,7,7a-tetrahydro-2H-[1,3]thiazolo[3,2-c][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 177376224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).