[(2S,3R)-5-methyl-3-(2-methylpropoxy)hexan-2-yl] (2S)-2-aminopropanoate

C14H29NO3 — CID 121466556

IUPAC[(2S,3R)-5-methyl-3-(2-methylpropoxy)hexan-2-yl] (2S)-2-aminopropanoate
SMILESCC(C)CO[C@H](CC(C)C)[C@H](C)OC(=O)[C@H](C)N
InChIInChI=1S/C14H29NO3/c1-9(2)7-13(17-8-10(3)4)12(6)18-14(16)11(5)15/h9-13H,7-8,15H2,1-6H3/t11-,12-,13+/m0/s1
InChIKeyHOGYBUWYTOMVRG-RWMBFGLXSA-N
MW259.39 g/mol
LogP2.35
Rot. Bonds8

About [(2S,3R)-5-methyl-3-(2-methylpropoxy)hexan-2-yl] (2S)-2-aminopropanoate

[(2S,3R)-5-methyl-3-(2-methylpropoxy)hexan-2-yl] (2S)-2-aminopropanoate (PubChem CID 121466556) has the molecular formula C14H29NO3 and a molecular weight of 259.39 g/mol. Its IUPAC name is [(2S,3R)-5-methyl-3-(2-methylpropoxy)hexan-2-yl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[(2S,3R)-5-methyl-3-(2-methylpropoxy)hexan-2-yl] (2S)-2-aminopropanoate
PubChem CID121466556
Molecular FormulaC14H29NO3
Molecular Weight259.39 g/mol
Exact Mass259.21
IUPAC Name[(2S,3R)-5-methyl-3-(2-methylpropoxy)hexan-2-yl] (2S)-2-aminopropanoate
SMILESCC(C)CO[C@H](CC(C)C)[C@H](C)OC(=O)[C@H](C)N
InChIInChI=1S/C14H29NO3/c1-9(2)7-13(17-8-10(3)4)12(6)18-14(16)11(5)15/h9-13H,7-8,15H2,1-6H3/t11-,12-,13+/m0/s1
InChIKeyHOGYBUWYTOMVRG-RWMBFGLXSA-N
XLogP2.35
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-aminopropanoate
CID 121466557
[(2S,3R)-5-methyl-3-naphthalen-2-yloxyhexan-2-yl] (2S)-2-aminopropanoate
CID 121466681
(2R)-2-[(2S)-2-aminopropanoyl]oxy-4-methylpentanoic acid
CID 118199112
[(2S,3R)-3-(cyclopropylmethoxy)butan-2-yl] (2S)-2-aminopropanoate
CID 121466683
(2S)-2-[(2S)-2-aminopropanoyl]oxy-4-methylpentanoic acid;hydrochloride
CID 53360483
propan-2-yl (2S)-2-aminopropanoate
CID 13089460
propan-2-yl 2-aminopropanoate
CID 11804791
2-amino-N-(2-methylpropoxy)propanamide
CID 82721936
1-(2-methylpropoxy)ethyl carbamate
CID 21498365
[(1R,2S)-1-cyclopropyl-1-(cyclopropylmethoxy)propan-2-yl] (2S)-2-aminopropanoate
CID 121466201
(4S,7S)-4,7-diamino-2,9-dimethyldecane-5,6-dione
CID 57076326
butan-2-yl (2R)-2-aminopropanoate
CID 45086644

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-5-methyl-3-(2-methylpropoxy)hexan-2-yl] (2S)-2-aminopropanoate?
The IUPAC name of [(2S,3R)-5-methyl-3-(2-methylpropoxy)hexan-2-yl] (2S)-2-aminopropanoate (CID 121466556) is [(2S,3R)-5-methyl-3-(2-methylpropoxy)hexan-2-yl] (2S)-2-aminopropanoate.
What is the SMILES notation for [(2S,3R)-5-methyl-3-(2-methylpropoxy)hexan-2-yl] (2S)-2-aminopropanoate?
The canonical SMILES for [(2S,3R)-5-methyl-3-(2-methylpropoxy)hexan-2-yl] (2S)-2-aminopropanoate is CC(C)CO[C@H](CC(C)C)[C@H](C)OC(=O)[C@H](C)N.
What is the InChIKey of [(2S,3R)-5-methyl-3-(2-methylpropoxy)hexan-2-yl] (2S)-2-aminopropanoate?
The InChIKey is HOGYBUWYTOMVRG-RWMBFGLXSA-N. The full InChI is InChI=1S/C14H29NO3/c1-9(2)7-13(17-8-10(3)4)12(6)18-14(16)11(5)15/h9-13H,7-8,15H2,1-6H3/t11-,12-,13+/m0/s1.
What are the key properties of [(2S,3R)-5-methyl-3-(2-methylpropoxy)hexan-2-yl] (2S)-2-aminopropanoate?
[(2S,3R)-5-methyl-3-(2-methylpropoxy)hexan-2-yl] (2S)-2-aminopropanoate has a molecular weight of 259.39 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-5-methyl-3-(2-methylpropoxy)hexan-2-yl] (2S)-2-aminopropanoate is sourced from PubChem (CID 121466556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).