tert-butyl N-[2-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]ethyl]carbamate

C20H40N4O6 — CID 131048509

IUPACtert-butyl N-[2-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C20H40N4O6/c1-18(2,3)28-15(25)22-11-10-21-14(12-23-16(26)29-19(4,5)6)13-24-17(27)30-20(7,8)9/h14,21H,10-13H2,1-9H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyUQVWOMFZSGNABD-UHFFFAOYSA-N
MW432.56 g/mol
LogP2.52
Rot. Bonds8

About tert-butyl N-[2-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]ethyl]carbamate

tert-butyl N-[2-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]ethyl]carbamate (PubChem CID 131048509) has the molecular formula C20H40N4O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is tert-butyl N-[2-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]ethyl]carbamate
PubChem CID131048509
Molecular FormulaC20H40N4O6
Molecular Weight432.56 g/mol
Exact Mass432.29
IUPAC Nametert-butyl N-[2-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C20H40N4O6/c1-18(2,3)28-15(25)22-11-10-21-14(12-23-16(26)29-19(4,5)6)13-24-17(27)30-20(7,8)9/h14,21H,10-13H2,1-9H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyUQVWOMFZSGNABD-UHFFFAOYSA-N
XLogP2.52
TPSA127.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(propan-2-ylamino)ethyl]carbamate
CID 16743802
tert-butyl N-[2-acetamido-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 130120378
tert-butyl N-[2-(butylamino)hexyl]carbamate
CID 107256535
tert-butyl N-[2-[[(2R)-1-hydroxypropan-2-yl]amino]ethyl]carbamate
CID 114985484
tert-butyl N-[2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]ethyl]carbamate
CID 115614536
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropan-2-yl]carbamate
CID 88622275
tert-butyl N-[(3R)-3-(2-methylpropylamino)butyl]carbamate
CID 90685255
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate
CID 22737584
tert-butyl N-(2-chloro-2-nitrosoethyl)carbamate
CID 91269741
tert-butyl N-[2-(propan-2-ylamino)propyl]carbamate
CID 103386965
tert-butyl N-[2-(2-methylpentan-3-ylamino)ethyl]carbamate
CID 112688813
tert-butyl N-(2-hydroxy-2-sulfanylethyl)carbamate
CID 155160397

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]ethyl]carbamate (CID 131048509) is tert-butyl N-[2-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]ethyl]carbamate?
The InChIKey is UQVWOMFZSGNABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N4O6/c1-18(2,3)28-15(25)22-11-10-21-14(12-23-16(26)29-19(4,5)6)13-24-17(27)30-20(7,8)9/h14,21H,10-13H2,1-9H3,(H,22,25)(H,23,26)(H,24,27).
What are the key properties of tert-butyl N-[2-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]ethyl]carbamate?
tert-butyl N-[2-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]ethyl]carbamate has a molecular weight of 432.56 g/mol, XLogP of 2.52, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]ethyl]carbamate is sourced from PubChem (CID 131048509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).