tert-butyl (3S,5R)-3-amino-5-methylnonanoate

C14H29NO2 — CID 86594296

IUPACtert-butyl (3S,5R)-3-amino-5-methylnonanoate
SMILESCCCC[C@@H](C)C[C@H](N)CC(=O)OC(C)(C)C
InChIInChI=1S/C14H29NO2/c1-6-7-8-11(2)9-12(15)10-13(16)17-14(3,4)5/h11-12H,6-10,15H2,1-5H3/t11-,12+/m1/s1
InChIKeyDKPAQXMFEIGQCB-NEPJUHHUSA-N
MW243.39 g/mol
LogP3.26
Rot. Bonds7

About tert-butyl (3S,5R)-3-amino-5-methylnonanoate

tert-butyl (3S,5R)-3-amino-5-methylnonanoate (PubChem CID 86594296) has the molecular formula C14H29NO2 and a molecular weight of 243.39 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3-amino-5-methylnonanoate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-3-amino-5-methylnonanoate
PubChem CID86594296
Molecular FormulaC14H29NO2
Molecular Weight243.39 g/mol
Exact Mass243.22
IUPAC Nametert-butyl (3S,5R)-3-amino-5-methylnonanoate
SMILESCCCC[C@@H](C)C[C@H](N)CC(=O)OC(C)(C)C
InChIInChI=1S/C14H29NO2/c1-6-7-8-11(2)9-12(15)10-13(16)17-14(3,4)5/h11-12H,6-10,15H2,1-5H3/t11-,12+/m1/s1
InChIKeyDKPAQXMFEIGQCB-NEPJUHHUSA-N
XLogP3.26
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S)-3-aminodecanoate
CID 165357180
tert-butyl 3,5-dimethyldodecanoate
CID 118536069
tert-butyl 3-methyloctanoate
CID 118562795
(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]nonanoic acid
CID 54031872
(2S,4S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]nonanoic acid
CID 54031873
tert-butyl 3-ethylheptanoate
CID 545580
3-amino-5-methylnonanoic acid;hydrochloride
CID 75078744
tert-butyl 5-methyl-3-oxononanoate
CID 57036646
tert-butyl (2S)-2-aminohexanoate;hydrochloride
CID 86590451
(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]heptanoic acid
CID 21031299
1-O-tert-butyl 10-O-pentyl 3-methyldecanedioate
CID 173342671
tert-butyl (3S,5S)-3-(azidomethyl)-5-methyldecanoate
CID 57076224

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-3-amino-5-methylnonanoate?
The IUPAC name of tert-butyl (3S,5R)-3-amino-5-methylnonanoate (CID 86594296) is tert-butyl (3S,5R)-3-amino-5-methylnonanoate.
What is the SMILES notation for tert-butyl (3S,5R)-3-amino-5-methylnonanoate?
The canonical SMILES for tert-butyl (3S,5R)-3-amino-5-methylnonanoate is CCCC[C@@H](C)C[C@H](N)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S,5R)-3-amino-5-methylnonanoate?
The InChIKey is DKPAQXMFEIGQCB-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H29NO2/c1-6-7-8-11(2)9-12(15)10-13(16)17-14(3,4)5/h11-12H,6-10,15H2,1-5H3/t11-,12+/m1/s1.
What are the key properties of tert-butyl (3S,5R)-3-amino-5-methylnonanoate?
tert-butyl (3S,5R)-3-amino-5-methylnonanoate has a molecular weight of 243.39 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-3-amino-5-methylnonanoate is sourced from PubChem (CID 86594296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).