tert-butyl 4-[(2S,4R)-4-benzyl-2-hydroxy-5-(2-hydroxypropan-2-ylamino)-5-oxopentyl]piperazine-1-carboxylate

C24H39N3O5 — CID 142065820

IUPACtert-butyl 4-[(2S,4R)-4-benzyl-2-hydroxy-5-(2-hydroxypropan-2-ylamino)-5-oxopentyl]piperazine-1-carboxylate
SMILESCC(C)(O)NC(=O)[C@H](Cc1ccccc1)C[C@H](O)CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H39N3O5/c1-23(2,3)32-22(30)27-13-11-26(12-14-27)17-20(28)16-19(21(29)25-24(4,5)31)15-18-9-7-6-8-10-18/h6-10,19-20,28,31H,11-17H2,1-5H3,(H,25,29)/t19-,20+/m1/s1
InChIKeyAMGLHJKEWBHXST-UXHICEINSA-N
MW449.59 g/mol
LogP1.99
Rot. Bonds8

About tert-butyl 4-[(2S,4R)-4-benzyl-2-hydroxy-5-(2-hydroxypropan-2-ylamino)-5-oxopentyl]piperazine-1-carboxylate

tert-butyl 4-[(2S,4R)-4-benzyl-2-hydroxy-5-(2-hydroxypropan-2-ylamino)-5-oxopentyl]piperazine-1-carboxylate (PubChem CID 142065820) has the molecular formula C24H39N3O5 and a molecular weight of 449.59 g/mol. Its IUPAC name is tert-butyl 4-[(2S,4R)-4-benzyl-2-hydroxy-5-(2-hydroxypropan-2-ylamino)-5-oxopentyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S,4R)-4-benzyl-2-hydroxy-5-(2-hydroxypropan-2-ylamino)-5-oxopentyl]piperazine-1-carboxylate
PubChem CID142065820
Molecular FormulaC24H39N3O5
Molecular Weight449.59 g/mol
Exact Mass449.29
IUPAC Nametert-butyl 4-[(2S,4R)-4-benzyl-2-hydroxy-5-(2-hydroxypropan-2-ylamino)-5-oxopentyl]piperazine-1-carboxylate
SMILESCC(C)(O)NC(=O)[C@H](Cc1ccccc1)C[C@H](O)CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H39N3O5/c1-23(2,3)32-22(30)27-13-11-26(12-14-27)17-20(28)16-19(21(29)25-24(4,5)31)15-18-9-7-6-8-10-18/h6-10,19-20,28,31H,11-17H2,1-5H3,(H,25,29)/t19-,20+/m1/s1
InChIKeyAMGLHJKEWBHXST-UXHICEINSA-N
XLogP1.99
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S,4R)-4-benzyl-2-hydroxy-5-(2-hydroxypropan-2-ylamino)-5-oxopentyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S,4R)-4-benzyl-2-hydroxy-5-(2-hydroxypropan-2-ylamino)-5-oxopentyl]piperazine-1-carboxylate (CID 142065820) is tert-butyl 4-[(2S,4R)-4-benzyl-2-hydroxy-5-(2-hydroxypropan-2-ylamino)-5-oxopentyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S,4R)-4-benzyl-2-hydroxy-5-(2-hydroxypropan-2-ylamino)-5-oxopentyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S,4R)-4-benzyl-2-hydroxy-5-(2-hydroxypropan-2-ylamino)-5-oxopentyl]piperazine-1-carboxylate is CC(C)(O)NC(=O)[C@H](Cc1ccccc1)C[C@H](O)CN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(2S,4R)-4-benzyl-2-hydroxy-5-(2-hydroxypropan-2-ylamino)-5-oxopentyl]piperazine-1-carboxylate?
The InChIKey is AMGLHJKEWBHXST-UXHICEINSA-N. The full InChI is InChI=1S/C24H39N3O5/c1-23(2,3)32-22(30)27-13-11-26(12-14-27)17-20(28)16-19(21(29)25-24(4,5)31)15-18-9-7-6-8-10-18/h6-10,19-20,28,31H,11-17H2,1-5H3,(H,25,29)/t19-,20+/m1/s1.
What are the key properties of tert-butyl 4-[(2S,4R)-4-benzyl-2-hydroxy-5-(2-hydroxypropan-2-ylamino)-5-oxopentyl]piperazine-1-carboxylate?
tert-butyl 4-[(2S,4R)-4-benzyl-2-hydroxy-5-(2-hydroxypropan-2-ylamino)-5-oxopentyl]piperazine-1-carboxylate has a molecular weight of 449.59 g/mol, XLogP of 1.99, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S,4R)-4-benzyl-2-hydroxy-5-(2-hydroxypropan-2-ylamino)-5-oxopentyl]piperazine-1-carboxylate is sourced from PubChem (CID 142065820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).