[(2S,3R)-3-[(6S)-4,6-dimethylcyclohexa-2,4-dien-1-yl]-4-methylpentan-2-yl] (2S)-2-aminopropanoate

C17H29NO2 — CID 138507520

IUPAC[(2S,3R)-3-[(6S)-4,6-dimethylcyclohexa-2,4-dien-1-yl]-4-methylpentan-2-yl] (2S)-2-aminopropanoate
SMILESCC1=C[C@@H](C)C([C@@H](C(C)C)[C@H](C)OC(=O)[C@H](C)N)C=C1
InChIInChI=1S/C17H29NO2/c1-10(2)16(14(6)20-17(19)13(5)18)15-8-7-11(3)9-12(15)4/h7-10,12-16H,18H2,1-6H3/t12-,13+,14+,15?,16+/m1/s1
InChIKeyUXMORWTVJDRVGH-GDOYIGSPSA-N
MW279.42 g/mol
LogP3.31
Rot. Bonds5

About [(2S,3R)-3-[(6S)-4,6-dimethylcyclohexa-2,4-dien-1-yl]-4-methylpentan-2-yl] (2S)-2-aminopropanoate

[(2S,3R)-3-[(6S)-4,6-dimethylcyclohexa-2,4-dien-1-yl]-4-methylpentan-2-yl] (2S)-2-aminopropanoate (PubChem CID 138507520) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is [(2S,3R)-3-[(6S)-4,6-dimethylcyclohexa-2,4-dien-1-yl]-4-methylpentan-2-yl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[(2S,3R)-3-[(6S)-4,6-dimethylcyclohexa-2,4-dien-1-yl]-4-methylpentan-2-yl] (2S)-2-aminopropanoate
PubChem CID138507520
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name[(2S,3R)-3-[(6S)-4,6-dimethylcyclohexa-2,4-dien-1-yl]-4-methylpentan-2-yl] (2S)-2-aminopropanoate
SMILESCC1=C[C@@H](C)C([C@@H](C(C)C)[C@H](C)OC(=O)[C@H](C)N)C=C1
InChIInChI=1S/C17H29NO2/c1-10(2)16(14(6)20-17(19)13(5)18)15-8-7-11(3)9-12(15)4/h7-10,12-16H,18H2,1-6H3/t12-,13+,14+,15?,16+/m1/s1
InChIKeyUXMORWTVJDRVGH-GDOYIGSPSA-N
XLogP3.31
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-[(6S)-4,6-dimethylcyclohexa-2,4-dien-1-yl]-4-methylpentan-2-yl] (2S)-2-aminopropanoate?
The IUPAC name of [(2S,3R)-3-[(6S)-4,6-dimethylcyclohexa-2,4-dien-1-yl]-4-methylpentan-2-yl] (2S)-2-aminopropanoate (CID 138507520) is [(2S,3R)-3-[(6S)-4,6-dimethylcyclohexa-2,4-dien-1-yl]-4-methylpentan-2-yl] (2S)-2-aminopropanoate.
What is the SMILES notation for [(2S,3R)-3-[(6S)-4,6-dimethylcyclohexa-2,4-dien-1-yl]-4-methylpentan-2-yl] (2S)-2-aminopropanoate?
The canonical SMILES for [(2S,3R)-3-[(6S)-4,6-dimethylcyclohexa-2,4-dien-1-yl]-4-methylpentan-2-yl] (2S)-2-aminopropanoate is CC1=C[C@@H](C)C([C@@H](C(C)C)[C@H](C)OC(=O)[C@H](C)N)C=C1.
What is the InChIKey of [(2S,3R)-3-[(6S)-4,6-dimethylcyclohexa-2,4-dien-1-yl]-4-methylpentan-2-yl] (2S)-2-aminopropanoate?
The InChIKey is UXMORWTVJDRVGH-GDOYIGSPSA-N. The full InChI is InChI=1S/C17H29NO2/c1-10(2)16(14(6)20-17(19)13(5)18)15-8-7-11(3)9-12(15)4/h7-10,12-16H,18H2,1-6H3/t12-,13+,14+,15?,16+/m1/s1.
What are the key properties of [(2S,3R)-3-[(6S)-4,6-dimethylcyclohexa-2,4-dien-1-yl]-4-methylpentan-2-yl] (2S)-2-aminopropanoate?
[(2S,3R)-3-[(6S)-4,6-dimethylcyclohexa-2,4-dien-1-yl]-4-methylpentan-2-yl] (2S)-2-aminopropanoate has a molecular weight of 279.42 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-[(6S)-4,6-dimethylcyclohexa-2,4-dien-1-yl]-4-methylpentan-2-yl] (2S)-2-aminopropanoate is sourced from PubChem (CID 138507520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).