methyl (3R)-3-amino-4-ethylhexanoate

C9H19NO2 — CID 104941142

IUPACmethyl (3R)-3-amino-4-ethylhexanoate
SMILESCCC(CC)[C@H](N)CC(=O)OC
InChIInChI=1S/C9H19NO2/c1-4-7(5-2)8(10)6-9(11)12-3/h7-8H,4-6,10H2,1-3H3/t8-/m1/s1
InChIKeyYZDDPEMMJNLYGR-MRVPVSSYSA-N
MW173.26 g/mol
LogP1.31
Rot. Bonds5

About methyl (3R)-3-amino-4-ethylhexanoate

methyl (3R)-3-amino-4-ethylhexanoate (PubChem CID 104941142) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is methyl (3R)-3-amino-4-ethylhexanoate.

Molecular Properties

Compound Namemethyl (3R)-3-amino-4-ethylhexanoate
PubChem CID104941142
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Namemethyl (3R)-3-amino-4-ethylhexanoate
SMILESCCC(CC)[C@H](N)CC(=O)OC
InChIInChI=1S/C9H19NO2/c1-4-7(5-2)8(10)6-9(11)12-3/h7-8H,4-6,10H2,1-3H3/t8-/m1/s1
InChIKeyYZDDPEMMJNLYGR-MRVPVSSYSA-N
XLogP1.31
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-amino-4-ethylhexanoic acid
CID 738112
(3R)-3-amino-4-ethylhexanoic acid
CID 738110
3-amino-4-ethylhexanoic acid
CID 2733734
acetic acid;methyl (3S)-3-amino-4-methylpentanoate
CID 119081529
methyl (3R,4R)-3-amino-4-hydroxy-5-methylhexanoate
CID 102357296
methyl (3R,4S)-3-amino-6-hydroxy-4,6-dimethylheptanoate
CID 101480223
methyl 3,3-diaminopropanoate;hydrochloride
CID 140507920
methyl 4-amino-3-(trifluoromethyl)hexanoate
CID 66097514
methyl 4-amino-3-ethyl-4-methylpentanoate
CID 66099233
methyl 3-amino-3-hydroxypropanoate;hydrochloride
CID 87417987
dimethyl (2R)-2-aminobutanedioate
CID 6994535
methyl (3S)-3-aminobutanoate;hydrochloride
CID 53487346

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-4-ethylhexanoate?
The IUPAC name of methyl (3R)-3-amino-4-ethylhexanoate (CID 104941142) is methyl (3R)-3-amino-4-ethylhexanoate.
What is the SMILES notation for methyl (3R)-3-amino-4-ethylhexanoate?
The canonical SMILES for methyl (3R)-3-amino-4-ethylhexanoate is CCC(CC)[C@H](N)CC(=O)OC.
What is the InChIKey of methyl (3R)-3-amino-4-ethylhexanoate?
The InChIKey is YZDDPEMMJNLYGR-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H19NO2/c1-4-7(5-2)8(10)6-9(11)12-3/h7-8H,4-6,10H2,1-3H3/t8-/m1/s1.
What are the key properties of methyl (3R)-3-amino-4-ethylhexanoate?
methyl (3R)-3-amino-4-ethylhexanoate has a molecular weight of 173.26 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-amino-4-ethylhexanoate is sourced from PubChem (CID 104941142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).