ditert-butyl 3-[[3-[amino(ethyl)amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate

C23H43N3O7 — CID 91451670

IUPACditert-butyl 3-[[3-[amino(ethyl)amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
SMILESCCN(N)C(=O)CCN(C(=O)OC(C)(C)C)C(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C23H43N3O7/c1-11-26(24)17(27)12-13-25(20(30)33-23(8,9)10)16(14-18(28)31-21(2,3)4)15-19(29)32-22(5,6)7/h16H,11-15,24H2,1-10H3
InChIKeyXMJWPTMXLAUXOW-UHFFFAOYSA-N
MW473.61 g/mol
LogP3.17
Rot. Bonds9

About ditert-butyl 3-[[3-[amino(ethyl)amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate

ditert-butyl 3-[[3-[amino(ethyl)amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate (PubChem CID 91451670) has the molecular formula C23H43N3O7 and a molecular weight of 473.61 g/mol. Its IUPAC name is ditert-butyl 3-[[3-[amino(ethyl)amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate.

Molecular Properties

Compound Nameditert-butyl 3-[[3-[amino(ethyl)amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
PubChem CID91451670
Molecular FormulaC23H43N3O7
Molecular Weight473.61 g/mol
Exact Mass473.31
IUPAC Nameditert-butyl 3-[[3-[amino(ethyl)amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
SMILESCCN(N)C(=O)CCN(C(=O)OC(C)(C)C)C(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C23H43N3O7/c1-11-26(24)17(27)12-13-25(20(30)33-23(8,9)10)16(14-18(28)31-21(2,3)4)15-19(29)32-22(5,6)7/h16H,11-15,24H2,1-10H3
InChIKeyXMJWPTMXLAUXOW-UHFFFAOYSA-N
XLogP3.17
TPSA128.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 3-[[3-[amino(ethyl)amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate?
The IUPAC name of ditert-butyl 3-[[3-[amino(ethyl)amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate (CID 91451670) is ditert-butyl 3-[[3-[amino(ethyl)amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate.
What is the SMILES notation for ditert-butyl 3-[[3-[amino(ethyl)amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate?
The canonical SMILES for ditert-butyl 3-[[3-[amino(ethyl)amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate is CCN(N)C(=O)CCN(C(=O)OC(C)(C)C)C(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 3-[[3-[amino(ethyl)amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate?
The InChIKey is XMJWPTMXLAUXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N3O7/c1-11-26(24)17(27)12-13-25(20(30)33-23(8,9)10)16(14-18(28)31-21(2,3)4)15-19(29)32-22(5,6)7/h16H,11-15,24H2,1-10H3.
What are the key properties of ditert-butyl 3-[[3-[amino(ethyl)amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate?
ditert-butyl 3-[[3-[amino(ethyl)amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate has a molecular weight of 473.61 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 3-[[3-[amino(ethyl)amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate is sourced from PubChem (CID 91451670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).