tert-butyl 2-[1-[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidin-4-yl]oxyacetate

C21H39N3O6 — CID 10455327

IUPACtert-butyl 2-[1-[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidin-4-yl]oxyacetate
SMILESCC(C)(C)OC(=O)COC1CCN(C(=O)[C@@H](N)CCCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H39N3O6/c1-20(2,3)29-17(25)14-28-15-9-12-24(13-10-15)18(26)16(22)8-7-11-23-19(27)30-21(4,5)6/h15-16H,7-14,22H2,1-6H3,(H,23,27)/t16-/m0/s1
InChIKeyPRBFRDBZNGDGEH-INIZCTEOSA-N
MW429.56 g/mol
LogP1.97
Rot. Bonds8

About tert-butyl 2-[1-[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidin-4-yl]oxyacetate

tert-butyl 2-[1-[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidin-4-yl]oxyacetate (PubChem CID 10455327) has the molecular formula C21H39N3O6 and a molecular weight of 429.56 g/mol. Its IUPAC name is tert-butyl 2-[1-[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidin-4-yl]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidin-4-yl]oxyacetate
PubChem CID10455327
Molecular FormulaC21H39N3O6
Molecular Weight429.56 g/mol
Exact Mass429.28
IUPAC Nametert-butyl 2-[1-[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidin-4-yl]oxyacetate
SMILESCC(C)(C)OC(=O)COC1CCN(C(=O)[C@@H](N)CCCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H39N3O6/c1-20(2,3)29-17(25)14-28-15-9-12-24(13-10-15)18(26)16(22)8-7-11-23-19(27)30-21(4,5)6/h15-16H,7-14,22H2,1-6H3,(H,23,27)/t16-/m0/s1
InChIKeyPRBFRDBZNGDGEH-INIZCTEOSA-N
XLogP1.97
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidin-4-yl]oxyacetate?
The IUPAC name of tert-butyl 2-[1-[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidin-4-yl]oxyacetate (CID 10455327) is tert-butyl 2-[1-[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidin-4-yl]oxyacetate.
What is the SMILES notation for tert-butyl 2-[1-[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidin-4-yl]oxyacetate?
The canonical SMILES for tert-butyl 2-[1-[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidin-4-yl]oxyacetate is CC(C)(C)OC(=O)COC1CCN(C(=O)[C@@H](N)CCCNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 2-[1-[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidin-4-yl]oxyacetate?
The InChIKey is PRBFRDBZNGDGEH-INIZCTEOSA-N. The full InChI is InChI=1S/C21H39N3O6/c1-20(2,3)29-17(25)14-28-15-9-12-24(13-10-15)18(26)16(22)8-7-11-23-19(27)30-21(4,5)6/h15-16H,7-14,22H2,1-6H3,(H,23,27)/t16-/m0/s1.
What are the key properties of tert-butyl 2-[1-[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidin-4-yl]oxyacetate?
tert-butyl 2-[1-[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidin-4-yl]oxyacetate has a molecular weight of 429.56 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidin-4-yl]oxyacetate is sourced from PubChem (CID 10455327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).