[(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-aminopropanoate

C14H27NO3 — CID 121466557

IUPAC[(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-aminopropanoate
SMILESCC(C)C[C@@H](OCC1CC1)[C@H](C)OC(=O)[C@H](C)N
InChIInChI=1S/C14H27NO3/c1-9(2)7-13(17-8-12-5-6-12)11(4)18-14(16)10(3)15/h9-13H,5-8,15H2,1-4H3/t10-,11-,13+/m0/s1
InChIKeyNUOGHUUXJPHRNJ-GMXVVIOVSA-N
MW257.37 g/mol
LogP2.11
Rot. Bonds8

About [(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-aminopropanoate

[(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-aminopropanoate (PubChem CID 121466557) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is [(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-aminopropanoate
PubChem CID121466557
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name[(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-aminopropanoate
SMILESCC(C)C[C@@H](OCC1CC1)[C@H](C)OC(=O)[C@H](C)N
InChIInChI=1S/C14H27NO3/c1-9(2)7-13(17-8-12-5-6-12)11(4)18-14(16)10(3)15/h9-13H,5-8,15H2,1-4H3/t10-,11-,13+/m0/s1
InChIKeyNUOGHUUXJPHRNJ-GMXVVIOVSA-N
XLogP2.11
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-aminopropanoate?
The IUPAC name of [(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-aminopropanoate (CID 121466557) is [(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-aminopropanoate.
What is the SMILES notation for [(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-aminopropanoate?
The canonical SMILES for [(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-aminopropanoate is CC(C)C[C@@H](OCC1CC1)[C@H](C)OC(=O)[C@H](C)N.
What is the InChIKey of [(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-aminopropanoate?
The InChIKey is NUOGHUUXJPHRNJ-GMXVVIOVSA-N. The full InChI is InChI=1S/C14H27NO3/c1-9(2)7-13(17-8-12-5-6-12)11(4)18-14(16)10(3)15/h9-13H,5-8,15H2,1-4H3/t10-,11-,13+/m0/s1.
What are the key properties of [(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-aminopropanoate?
[(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-aminopropanoate has a molecular weight of 257.37 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-aminopropanoate is sourced from PubChem (CID 121466557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).