tert-butyl 4,5-diamino-2-(cyclohexylmethyl)-3-hydroxy-4-methoxy-5-oxopentanoate

C17H32N2O5 — CID 70403292

IUPACtert-butyl 4,5-diamino-2-(cyclohexylmethyl)-3-hydroxy-4-methoxy-5-oxopentanoate
SMILESCOC(N)(C(N)=O)C(O)C(CC1CCCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H32N2O5/c1-16(2,3)24-14(21)12(10-11-8-6-5-7-9-11)13(20)17(19,23-4)15(18)22/h11-13,20H,5-10,19H2,1-4H3,(H2,18,22)
InChIKeyXNQHSMFWEADEFK-UHFFFAOYSA-N
MW344.45 g/mol
LogP1.06
Rot. Bonds7

About tert-butyl 4,5-diamino-2-(cyclohexylmethyl)-3-hydroxy-4-methoxy-5-oxopentanoate

tert-butyl 4,5-diamino-2-(cyclohexylmethyl)-3-hydroxy-4-methoxy-5-oxopentanoate (PubChem CID 70403292) has the molecular formula C17H32N2O5 and a molecular weight of 344.45 g/mol. Its IUPAC name is tert-butyl 4,5-diamino-2-(cyclohexylmethyl)-3-hydroxy-4-methoxy-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 4,5-diamino-2-(cyclohexylmethyl)-3-hydroxy-4-methoxy-5-oxopentanoate
PubChem CID70403292
Molecular FormulaC17H32N2O5
Molecular Weight344.45 g/mol
Exact Mass344.23
IUPAC Nametert-butyl 4,5-diamino-2-(cyclohexylmethyl)-3-hydroxy-4-methoxy-5-oxopentanoate
SMILESCOC(N)(C(N)=O)C(O)C(CC1CCCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H32N2O5/c1-16(2,3)24-14(21)12(10-11-8-6-5-7-9-11)13(20)17(19,23-4)15(18)22/h11-13,20H,5-10,19H2,1-4H3,(H2,18,22)
InChIKeyXNQHSMFWEADEFK-UHFFFAOYSA-N
XLogP1.06
TPSA124.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 51.06
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,5-diamino-2-(cyclohexylmethyl)-3-hydroxy-4-methoxy-5-oxopentanoate?
The IUPAC name of tert-butyl 4,5-diamino-2-(cyclohexylmethyl)-3-hydroxy-4-methoxy-5-oxopentanoate (CID 70403292) is tert-butyl 4,5-diamino-2-(cyclohexylmethyl)-3-hydroxy-4-methoxy-5-oxopentanoate.
What is the SMILES notation for tert-butyl 4,5-diamino-2-(cyclohexylmethyl)-3-hydroxy-4-methoxy-5-oxopentanoate?
The canonical SMILES for tert-butyl 4,5-diamino-2-(cyclohexylmethyl)-3-hydroxy-4-methoxy-5-oxopentanoate is COC(N)(C(N)=O)C(O)C(CC1CCCCC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4,5-diamino-2-(cyclohexylmethyl)-3-hydroxy-4-methoxy-5-oxopentanoate?
The InChIKey is XNQHSMFWEADEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O5/c1-16(2,3)24-14(21)12(10-11-8-6-5-7-9-11)13(20)17(19,23-4)15(18)22/h11-13,20H,5-10,19H2,1-4H3,(H2,18,22).
What are the key properties of tert-butyl 4,5-diamino-2-(cyclohexylmethyl)-3-hydroxy-4-methoxy-5-oxopentanoate?
tert-butyl 4,5-diamino-2-(cyclohexylmethyl)-3-hydroxy-4-methoxy-5-oxopentanoate has a molecular weight of 344.45 g/mol, XLogP of 1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,5-diamino-2-(cyclohexylmethyl)-3-hydroxy-4-methoxy-5-oxopentanoate is sourced from PubChem (CID 70403292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).