ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-6-methylheptanoate

C14H29NO3S — CID 71661937

IUPACethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-6-methylheptanoate
SMILESCCOC(=O)CCC[C@@H](N[S@](=O)C(C)(C)C)C(C)C
InChIInChI=1S/C14H29NO3S/c1-7-18-13(16)10-8-9-12(11(2)3)15-19(17)14(4,5)6/h11-12,15H,7-10H2,1-6H3/t12-,19-/m1/s1
InChIKeyAELRGGCXBUJVTD-CWTRNNRKSA-N
MW291.46 g/mol
LogP2.80
Rot. Bonds8

About ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-6-methylheptanoate

ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-6-methylheptanoate (PubChem CID 71661937) has the molecular formula C14H29NO3S and a molecular weight of 291.46 g/mol. Its IUPAC name is ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-6-methylheptanoate.

Molecular Properties

Compound Nameethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-6-methylheptanoate
PubChem CID71661937
Molecular FormulaC14H29NO3S
Molecular Weight291.46 g/mol
Exact Mass291.19
IUPAC Nameethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-6-methylheptanoate
SMILESCCOC(=O)CCC[C@@H](N[S@](=O)C(C)(C)C)C(C)C
InChIInChI=1S/C14H29NO3S/c1-7-18-13(16)10-8-9-12(11(2)3)15-19(17)14(4,5)6/h11-12,15H,7-10H2,1-6H3/t12-,19-/m1/s1
InChIKeyAELRGGCXBUJVTD-CWTRNNRKSA-N
XLogP2.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S)-2-[[(R)-tert-butylsulfinyl]amino]propanoate
CID 10751477
ethyl (4R)-4-(tert-butylsulfinylamino)-4-(4-methylphenyl)butanoate
CID 102289128
ethyl 3-[[(R)-tert-butylsulfinyl]amino]-5-methylhexanoate
CID 135006861
ethyl (4R)-4-[[(R)-tert-butylsulfinyl]amino]-4-phenylbutanoate
CID 71661762
(3S)-3-[[(R)-tert-butylsulfinyl]amino]-4-methylpentanoic acid
CID 11031847
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]icosanoate
CID 53253667
diethyl 2-methylhexanedioate
CID 568427
diethyl 3-methylheptanedioate
CID 121008602
5-O-(3,3-dimethylbutan-2-yl) 1-O-ethyl pentanedioate
CID 91718042
ethyl (5R)-5-hydroxynonanoate
CID 118890324
diethyl hexanedioate
CID 160747628
ethyl 5-ethylheptanoate
CID 57319942

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-6-methylheptanoate?
The IUPAC name of ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-6-methylheptanoate (CID 71661937) is ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-6-methylheptanoate.
What is the SMILES notation for ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-6-methylheptanoate?
The canonical SMILES for ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-6-methylheptanoate is CCOC(=O)CCC[C@@H](N[S@](=O)C(C)(C)C)C(C)C.
What is the InChIKey of ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-6-methylheptanoate?
The InChIKey is AELRGGCXBUJVTD-CWTRNNRKSA-N. The full InChI is InChI=1S/C14H29NO3S/c1-7-18-13(16)10-8-9-12(11(2)3)15-19(17)14(4,5)6/h11-12,15H,7-10H2,1-6H3/t12-,19-/m1/s1.
What are the key properties of ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-6-methylheptanoate?
ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-6-methylheptanoate has a molecular weight of 291.46 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-6-methylheptanoate is sourced from PubChem (CID 71661937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).