(3S,4R)-6-[2-cyanoethyl(methyl)amino]-3-hydroxy-4-methylhexanamide

C11H21N3O2 — CID 118374614

IUPAC(3S,4R)-6-[2-cyanoethyl(methyl)amino]-3-hydroxy-4-methylhexanamide
SMILESC[C@H](CCN(C)CCC#N)[C@@H](O)CC(N)=O
InChIInChI=1S/C11H21N3O2/c1-9(10(15)8-11(13)16)4-7-14(2)6-3-5-12/h9-10,15H,3-4,6-8H2,1-2H3,(H2,13,16)/t9-,10+/m1/s1
InChIKeyFNLINICTNFWRNW-ZJUUUORDSA-N
MW227.31 g/mol
LogP0.09
Rot. Bonds8

About (3S,4R)-6-[2-cyanoethyl(methyl)amino]-3-hydroxy-4-methylhexanamide

(3S,4R)-6-[2-cyanoethyl(methyl)amino]-3-hydroxy-4-methylhexanamide (PubChem CID 118374614) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is (3S,4R)-6-[2-cyanoethyl(methyl)amino]-3-hydroxy-4-methylhexanamide.

Molecular Properties

Compound Name(3S,4R)-6-[2-cyanoethyl(methyl)amino]-3-hydroxy-4-methylhexanamide
PubChem CID118374614
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Name(3S,4R)-6-[2-cyanoethyl(methyl)amino]-3-hydroxy-4-methylhexanamide
SMILESC[C@H](CCN(C)CCC#N)[C@@H](O)CC(N)=O
InChIInChI=1S/C11H21N3O2/c1-9(10(15)8-11(13)16)4-7-14(2)6-3-5-12/h9-10,15H,3-4,6-8H2,1-2H3,(H2,13,16)/t9-,10+/m1/s1
InChIKeyFNLINICTNFWRNW-ZJUUUORDSA-N
XLogP0.09
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-6-[2-cyanoethyl(methyl)amino]-3-hydroxy-4-methylhexanamide?
The IUPAC name of (3S,4R)-6-[2-cyanoethyl(methyl)amino]-3-hydroxy-4-methylhexanamide (CID 118374614) is (3S,4R)-6-[2-cyanoethyl(methyl)amino]-3-hydroxy-4-methylhexanamide.
What is the SMILES notation for (3S,4R)-6-[2-cyanoethyl(methyl)amino]-3-hydroxy-4-methylhexanamide?
The canonical SMILES for (3S,4R)-6-[2-cyanoethyl(methyl)amino]-3-hydroxy-4-methylhexanamide is C[C@H](CCN(C)CCC#N)[C@@H](O)CC(N)=O.
What is the InChIKey of (3S,4R)-6-[2-cyanoethyl(methyl)amino]-3-hydroxy-4-methylhexanamide?
The InChIKey is FNLINICTNFWRNW-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-9(10(15)8-11(13)16)4-7-14(2)6-3-5-12/h9-10,15H,3-4,6-8H2,1-2H3,(H2,13,16)/t9-,10+/m1/s1.
What are the key properties of (3S,4R)-6-[2-cyanoethyl(methyl)amino]-3-hydroxy-4-methylhexanamide?
(3S,4R)-6-[2-cyanoethyl(methyl)amino]-3-hydroxy-4-methylhexanamide has a molecular weight of 227.31 g/mol, XLogP of 0.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-6-[2-cyanoethyl(methyl)amino]-3-hydroxy-4-methylhexanamide is sourced from PubChem (CID 118374614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).