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

C16H30N2O5 — CID 67937284

IUPACtert-butyl 4,5-diamino-2-(cyclohexylmethyl)-3,4-dihydroxy-5-oxopentanoate
SMILESCC(C)(C)OC(=O)C(CC1CCCCC1)C(O)C(N)(O)C(N)=O
InChIInChI=1S/C16H30N2O5/c1-15(2,3)23-13(20)11(9-10-7-5-4-6-8-10)12(19)16(18,22)14(17)21/h10-12,19,22H,4-9,18H2,1-3H3,(H2,17,21)
InChIKeyFEZSTVQHZJHXPO-UHFFFAOYSA-N
MW330.43 g/mol
LogP0.41
Rot. Bonds6

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

tert-butyl 4,5-diamino-2-(cyclohexylmethyl)-3,4-dihydroxy-5-oxopentanoate (PubChem CID 67937284) has the molecular formula C16H30N2O5 and a molecular weight of 330.43 g/mol. Its IUPAC name is tert-butyl 4,5-diamino-2-(cyclohexylmethyl)-3,4-dihydroxy-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 4,5-diamino-2-(cyclohexylmethyl)-3,4-dihydroxy-5-oxopentanoate
PubChem CID67937284
Molecular FormulaC16H30N2O5
Molecular Weight330.43 g/mol
Exact Mass330.22
IUPAC Nametert-butyl 4,5-diamino-2-(cyclohexylmethyl)-3,4-dihydroxy-5-oxopentanoate
SMILESCC(C)(C)OC(=O)C(CC1CCCCC1)C(O)C(N)(O)C(N)=O
InChIInChI=1S/C16H30N2O5/c1-15(2,3)23-13(20)11(9-10-7-5-4-6-8-10)12(19)16(18,22)14(17)21/h10-12,19,22H,4-9,18H2,1-3H3,(H2,17,21)
InChIKeyFEZSTVQHZJHXPO-UHFFFAOYSA-N
XLogP0.41
TPSA135.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4,5-diamino-2-(cyclohexylmethyl)-3,4-dihydroxy-5-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tert-butyl 5-amino-2-[amino(cyclohexyl)methyl]-3-hydroxy-4-methoxy-5-oxopentanoate
CID 57143296
Tert-butyl 5-amino-2-[amino(cyclohexyl)methyl]-3,4-dihydroxy-5-oxopentanoate
CID 57234478
Tert-butyl 4,5-diamino-2-(cyclohexylmethyl)-3-hydroxy-4-methoxy-5-oxopentanoate
CID 70403292

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,5-diamino-2-(cyclohexylmethyl)-3,4-dihydroxy-5-oxopentanoate?
The IUPAC name of tert-butyl 4,5-diamino-2-(cyclohexylmethyl)-3,4-dihydroxy-5-oxopentanoate (CID 67937284) is tert-butyl 4,5-diamino-2-(cyclohexylmethyl)-3,4-dihydroxy-5-oxopentanoate.
What is the SMILES notation for tert-butyl 4,5-diamino-2-(cyclohexylmethyl)-3,4-dihydroxy-5-oxopentanoate?
The canonical SMILES for tert-butyl 4,5-diamino-2-(cyclohexylmethyl)-3,4-dihydroxy-5-oxopentanoate is CC(C)(C)OC(=O)C(CC1CCCCC1)C(O)C(N)(O)C(N)=O.
What is the InChIKey of tert-butyl 4,5-diamino-2-(cyclohexylmethyl)-3,4-dihydroxy-5-oxopentanoate?
The InChIKey is FEZSTVQHZJHXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O5/c1-15(2,3)23-13(20)11(9-10-7-5-4-6-8-10)12(19)16(18,22)14(17)21/h10-12,19,22H,4-9,18H2,1-3H3,(H2,17,21).
What are the key properties of tert-butyl 4,5-diamino-2-(cyclohexylmethyl)-3,4-dihydroxy-5-oxopentanoate?
tert-butyl 4,5-diamino-2-(cyclohexylmethyl)-3,4-dihydroxy-5-oxopentanoate has a molecular weight of 330.43 g/mol, XLogP of 0.41, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,5-diamino-2-(cyclohexylmethyl)-3,4-dihydroxy-5-oxopentanoate is sourced from PubChem (CID 67937284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).