tert-butyl (5S)-5,9-diamino-2-methyl-4-oxononanoate

C14H28N2O3 — CID 173196777

IUPACtert-butyl (5S)-5,9-diamino-2-methyl-4-oxononanoate
SMILESCC(CC(=O)[C@@H](N)CCCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C14H28N2O3/c1-10(13(18)19-14(2,3)4)9-12(17)11(16)7-5-6-8-15/h10-11H,5-9,15-16H2,1-4H3/t10?,11-/m0/s1
InChIKeyJOCYWFLAHMMTBJ-DTIOYNMSSA-N
MW272.39 g/mol
LogP1.38
Rot. Bonds8

About tert-butyl (5S)-5,9-diamino-2-methyl-4-oxononanoate

tert-butyl (5S)-5,9-diamino-2-methyl-4-oxononanoate (PubChem CID 173196777) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is tert-butyl (5S)-5,9-diamino-2-methyl-4-oxononanoate.

Molecular Properties

Compound Nametert-butyl (5S)-5,9-diamino-2-methyl-4-oxononanoate
PubChem CID173196777
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Nametert-butyl (5S)-5,9-diamino-2-methyl-4-oxononanoate
SMILESCC(CC(=O)[C@@H](N)CCCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C14H28N2O3/c1-10(13(18)19-14(2,3)4)9-12(17)11(16)7-5-6-8-15/h10-11H,5-9,15-16H2,1-4H3/t10?,11-/m0/s1
InChIKeyJOCYWFLAHMMTBJ-DTIOYNMSSA-N
XLogP1.38
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (5S)-5,9-diamino-2-methyl-4-oxononanoate 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 (2R)-2,6-diaminohexanoate
CID 92978498
tert-butyl 7-amino-2-(5-aminopentyl)heptanoate
CID 140652279
methyl 5,9-diamino-2-(4-aminobutyl)-4-oxononanoate
CID 118653709
tert-butyl (4S)-4-[[(3S)-3,7-diamino-2-oxoheptyl]amino]-3-oxopentanoate
CID 118449429
tert-butyl 2-(4-aminobutyl)-5-methylhexanoate
CID 151498461
tert-butyl 6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18185129
tert-butyl (2S)-2-aminoheptanoate
CID 88862421
tert-butyl 2-amino-5-fluoropentanoate
CID 5323645
tert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
CID 159470868
tert-butyl 2-aminooctadecanoate
CID 85318598
tert-butyl N-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]carbamate
CID 139252847
tert-butyl 2,4,4-trimethylpentanoate
CID 89244409

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5,9-diamino-2-methyl-4-oxononanoate?
The IUPAC name of tert-butyl (5S)-5,9-diamino-2-methyl-4-oxononanoate (CID 173196777) is tert-butyl (5S)-5,9-diamino-2-methyl-4-oxononanoate.
What is the SMILES notation for tert-butyl (5S)-5,9-diamino-2-methyl-4-oxononanoate?
The canonical SMILES for tert-butyl (5S)-5,9-diamino-2-methyl-4-oxononanoate is CC(CC(=O)[C@@H](N)CCCCN)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (5S)-5,9-diamino-2-methyl-4-oxononanoate?
The InChIKey is JOCYWFLAHMMTBJ-DTIOYNMSSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-10(13(18)19-14(2,3)4)9-12(17)11(16)7-5-6-8-15/h10-11H,5-9,15-16H2,1-4H3/t10?,11-/m0/s1.
What are the key properties of tert-butyl (5S)-5,9-diamino-2-methyl-4-oxononanoate?
tert-butyl (5S)-5,9-diamino-2-methyl-4-oxononanoate has a molecular weight of 272.39 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-5,9-diamino-2-methyl-4-oxononanoate is sourced from PubChem (CID 173196777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).