ethyl (6S,7S)-6-amino-4,7-dimethyl-5-oxononanoate

C13H25NO3 — CID 90335959

IUPACethyl (6S,7S)-6-amino-4,7-dimethyl-5-oxononanoate
SMILESCCOC(=O)CCC(C)C(=O)[C@@H](N)[C@@H](C)CC
InChIInChI=1S/C13H25NO3/c1-5-9(3)12(14)13(16)10(4)7-8-11(15)17-6-2/h9-10,12H,5-8,14H2,1-4H3/t9-,10?,12-/m0/s1
InChIKeyCPDNNJXATHKTPE-VULFSTHESA-N
MW243.35 g/mol
LogP1.91
Rot. Bonds8

About ethyl (6S,7S)-6-amino-4,7-dimethyl-5-oxononanoate

ethyl (6S,7S)-6-amino-4,7-dimethyl-5-oxononanoate (PubChem CID 90335959) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is ethyl (6S,7S)-6-amino-4,7-dimethyl-5-oxononanoate.

Molecular Properties

Compound Nameethyl (6S,7S)-6-amino-4,7-dimethyl-5-oxononanoate
PubChem CID90335959
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nameethyl (6S,7S)-6-amino-4,7-dimethyl-5-oxononanoate
SMILESCCOC(=O)CCC(C)C(=O)[C@@H](N)[C@@H](C)CC
InChIInChI=1S/C13H25NO3/c1-5-9(3)12(14)13(16)10(4)7-8-11(15)17-6-2/h9-10,12H,5-8,14H2,1-4H3/t9-,10?,12-/m0/s1
InChIKeyCPDNNJXATHKTPE-VULFSTHESA-N
XLogP1.91
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 89120789
ethyl 5-amino-4-methyloctanoate
CID 174963331
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CID 91431397
diethyl (4R,5S)-4,5-diaminooctanedioate;dihydrochloride
CID 23545214
(2R,9R)-2,9-diamino-4,7,10-trimethyl-8-oxododecanethioic S-acid
CID 166950968
(5R)-4-amino-2,5-dimethylheptan-3-one
CID 59877270
4-amino-7-ethoxy-7-oxoheptanoic acid
CID 87355046
diethyl 2-methylhexanedioate
CID 568427
diethyl 4-acetylheptanedioate
CID 15669145
5-O-ethyl 1-O-propan-2-yl 2-aminopentanedioate
CID 89267661
diethyl 2-(1-aminoethyl)pentanedioate
CID 166437194
ethyl (3R)-2-amino-3-methylpentanoate;hydrochloride
CID 169227139

Frequently Asked Questions

What is the IUPAC name of ethyl (6S,7S)-6-amino-4,7-dimethyl-5-oxononanoate?
The IUPAC name of ethyl (6S,7S)-6-amino-4,7-dimethyl-5-oxononanoate (CID 90335959) is ethyl (6S,7S)-6-amino-4,7-dimethyl-5-oxononanoate.
What is the SMILES notation for ethyl (6S,7S)-6-amino-4,7-dimethyl-5-oxononanoate?
The canonical SMILES for ethyl (6S,7S)-6-amino-4,7-dimethyl-5-oxononanoate is CCOC(=O)CCC(C)C(=O)[C@@H](N)[C@@H](C)CC.
What is the InChIKey of ethyl (6S,7S)-6-amino-4,7-dimethyl-5-oxononanoate?
The InChIKey is CPDNNJXATHKTPE-VULFSTHESA-N. The full InChI is InChI=1S/C13H25NO3/c1-5-9(3)12(14)13(16)10(4)7-8-11(15)17-6-2/h9-10,12H,5-8,14H2,1-4H3/t9-,10?,12-/m0/s1.
What are the key properties of ethyl (6S,7S)-6-amino-4,7-dimethyl-5-oxononanoate?
ethyl (6S,7S)-6-amino-4,7-dimethyl-5-oxononanoate has a molecular weight of 243.35 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S,7S)-6-amino-4,7-dimethyl-5-oxononanoate is sourced from PubChem (CID 90335959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).