ethyl 3-[[(R)-tert-butylsulfinyl]amino]-5-methylhexanoate

C13H27NO3S — CID 135006861

IUPACethyl 3-[[(R)-tert-butylsulfinyl]amino]-5-methylhexanoate
SMILESCCOC(=O)CC(CC(C)C)N[S@](=O)C(C)(C)C
InChIInChI=1S/C13H27NO3S/c1-7-17-12(15)9-11(8-10(2)3)14-18(16)13(4,5)6/h10-11,14H,7-9H2,1-6H3/t11?,18-/m1/s1
InChIKeyGEHBABRCEPSADP-KKIBXBACSA-N
MW277.43 g/mol
LogP2.41
Rot. Bonds7

About ethyl 3-[[(R)-tert-butylsulfinyl]amino]-5-methylhexanoate

ethyl 3-[[(R)-tert-butylsulfinyl]amino]-5-methylhexanoate (PubChem CID 135006861) has the molecular formula C13H27NO3S and a molecular weight of 277.43 g/mol. Its IUPAC name is ethyl 3-[[(R)-tert-butylsulfinyl]amino]-5-methylhexanoate.

Molecular Properties

Compound Nameethyl 3-[[(R)-tert-butylsulfinyl]amino]-5-methylhexanoate
PubChem CID135006861
Molecular FormulaC13H27NO3S
Molecular Weight277.43 g/mol
Exact Mass277.17
IUPAC Nameethyl 3-[[(R)-tert-butylsulfinyl]amino]-5-methylhexanoate
SMILESCCOC(=O)CC(CC(C)C)N[S@](=O)C(C)(C)C
InChIInChI=1S/C13H27NO3S/c1-7-17-12(15)9-11(8-10(2)3)14-18(16)13(4,5)6/h10-11,14H,7-9H2,1-6H3/t11?,18-/m1/s1
InChIKeyGEHBABRCEPSADP-KKIBXBACSA-N
XLogP2.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(R)-tert-butylsulfinyl]amino]-5-methylhexanoate?
The IUPAC name of ethyl 3-[[(R)-tert-butylsulfinyl]amino]-5-methylhexanoate (CID 135006861) is ethyl 3-[[(R)-tert-butylsulfinyl]amino]-5-methylhexanoate.
What is the SMILES notation for ethyl 3-[[(R)-tert-butylsulfinyl]amino]-5-methylhexanoate?
The canonical SMILES for ethyl 3-[[(R)-tert-butylsulfinyl]amino]-5-methylhexanoate is CCOC(=O)CC(CC(C)C)N[S@](=O)C(C)(C)C.
What is the InChIKey of ethyl 3-[[(R)-tert-butylsulfinyl]amino]-5-methylhexanoate?
The InChIKey is GEHBABRCEPSADP-KKIBXBACSA-N. The full InChI is InChI=1S/C13H27NO3S/c1-7-17-12(15)9-11(8-10(2)3)14-18(16)13(4,5)6/h10-11,14H,7-9H2,1-6H3/t11?,18-/m1/s1.
What are the key properties of ethyl 3-[[(R)-tert-butylsulfinyl]amino]-5-methylhexanoate?
ethyl 3-[[(R)-tert-butylsulfinyl]amino]-5-methylhexanoate has a molecular weight of 277.43 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(R)-tert-butylsulfinyl]amino]-5-methylhexanoate is sourced from PubChem (CID 135006861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).