tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(1H-imidazol-2-ylamino)pentanoate

C22H38N4O6 — CID 46237461

IUPACtert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(1H-imidazol-2-ylamino)pentanoate
SMILESCC(C)(C)OC(=O)[C@H](CCCNc1ncc[nH]1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H38N4O6/c1-20(2,3)30-16(27)15(11-10-12-23-17-24-13-14-25-17)26(18(28)31-21(4,5)6)19(29)32-22(7,8)9/h13-15H,10-12H2,1-9H3,(H2,23,24,25)/t15-/m0/s1
InChIKeyQLWBDZZOKCSMBP-HNNXBMFYSA-N
MW454.57 g/mol
LogP4.48
Rot. Bonds7

About tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(1H-imidazol-2-ylamino)pentanoate

tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(1H-imidazol-2-ylamino)pentanoate (PubChem CID 46237461) has the molecular formula C22H38N4O6 and a molecular weight of 454.57 g/mol. Its IUPAC name is tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(1H-imidazol-2-ylamino)pentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(1H-imidazol-2-ylamino)pentanoate
PubChem CID46237461
Molecular FormulaC22H38N4O6
Molecular Weight454.57 g/mol
Exact Mass454.28
IUPAC Nametert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(1H-imidazol-2-ylamino)pentanoate
SMILESCC(C)(C)OC(=O)[C@H](CCCNc1ncc[nH]1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H38N4O6/c1-20(2,3)30-16(27)15(11-10-12-23-17-24-13-14-25-17)26(18(28)31-21(4,5)6)19(29)32-22(7,8)9/h13-15H,10-12H2,1-9H3,(H2,23,24,25)/t15-/m0/s1
InChIKeyQLWBDZZOKCSMBP-HNNXBMFYSA-N
XLogP4.48
TPSA122.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(1H-imidazol-2-ylamino)pentanoate?
The IUPAC name of tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(1H-imidazol-2-ylamino)pentanoate (CID 46237461) is tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(1H-imidazol-2-ylamino)pentanoate.
What is the SMILES notation for tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(1H-imidazol-2-ylamino)pentanoate?
The canonical SMILES for tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(1H-imidazol-2-ylamino)pentanoate is CC(C)(C)OC(=O)[C@H](CCCNc1ncc[nH]1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(1H-imidazol-2-ylamino)pentanoate?
The InChIKey is QLWBDZZOKCSMBP-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H38N4O6/c1-20(2,3)30-16(27)15(11-10-12-23-17-24-13-14-25-17)26(18(28)31-21(4,5)6)19(29)32-22(7,8)9/h13-15H,10-12H2,1-9H3,(H2,23,24,25)/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(1H-imidazol-2-ylamino)pentanoate?
tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(1H-imidazol-2-ylamino)pentanoate has a molecular weight of 454.57 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(1H-imidazol-2-ylamino)pentanoate is sourced from PubChem (CID 46237461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).