2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylsulfanyl]acetate

C15H26N3O6S- — CID 19066906

IUPAC2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylsulfanyl]acetate
SMILESCC(C)(C)OC(=O)/N=C(/N)N(CCSCC(=O)[O-])C(=O)OC(C)(C)C
InChIInChI=1S/C15H27N3O6S/c1-14(2,3)23-12(21)17-11(16)18(7-8-25-9-10(19)20)13(22)24-15(4,5)6/h7-9H2,1-6H3,(H,19,20)(H2,16,17,21)/p-1
InChIKeySECVEDWRBKFRDU-UHFFFAOYSA-M
MW376.46 g/mol
LogP0.96
Rot. Bonds5

About 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylsulfanyl]acetate

2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylsulfanyl]acetate (PubChem CID 19066906) has the molecular formula C15H26N3O6S- and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylsulfanyl]acetate.

Molecular Properties

Compound Name2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylsulfanyl]acetate
PubChem CID19066906
Molecular FormulaC15H26N3O6S-
Molecular Weight376.46 g/mol
Exact Mass376.15
IUPAC Name2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylsulfanyl]acetate
SMILESCC(C)(C)OC(=O)/N=C(/N)N(CCSCC(=O)[O-])C(=O)OC(C)(C)C
InChIInChI=1S/C15H27N3O6S/c1-14(2,3)23-12(21)17-11(16)18(7-8-25-9-10(19)20)13(22)24-15(4,5)6/h7-9H2,1-6H3,(H,19,20)(H2,16,17,21)/p-1
InChIKeySECVEDWRBKFRDU-UHFFFAOYSA-M
XLogP0.96
TPSA134.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylsulfanyl]acetate?
The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylsulfanyl]acetate (CID 19066906) is 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylsulfanyl]acetate.
What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylsulfanyl]acetate?
The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylsulfanyl]acetate is CC(C)(C)OC(=O)/N=C(/N)N(CCSCC(=O)[O-])C(=O)OC(C)(C)C.
What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylsulfanyl]acetate?
The InChIKey is SECVEDWRBKFRDU-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H27N3O6S/c1-14(2,3)23-12(21)17-11(16)18(7-8-25-9-10(19)20)13(22)24-15(4,5)6/h7-9H2,1-6H3,(H,19,20)(H2,16,17,21)/p-1.
What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylsulfanyl]acetate?
2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylsulfanyl]acetate has a molecular weight of 376.46 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]ethylsulfanyl]acetate is sourced from PubChem (CID 19066906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).