methyl (2S)-6-amino-2-methylhexanoate;methyl (2S)-2-methylheptanoate

C17H35NO4 — CID 161175791

IUPACmethyl (2S)-6-amino-2-methylhexanoate;methyl (2S)-2-methylheptanoate
SMILESCCCCC[C@H](C)C(=O)OC.COC(=O)[C@@H](C)CCCCN
InChIInChI=1S/C9H18O2.C8H17NO2/c1-4-5-6-7-8(2)9(10)11-3;1-7(8(10)11-2)5-3-4-6-9/h8H,4-7H2,1-3H3;7H,3-6,9H2,1-2H3/t8-;7-/m00/s1
InChIKeyURUDRIGSSQUFFS-GZTXQBDSSA-N
MW317.47 g/mol
LogP3.30
Rot. Bonds10

About methyl (2S)-6-amino-2-methylhexanoate;methyl (2S)-2-methylheptanoate

methyl (2S)-6-amino-2-methylhexanoate;methyl (2S)-2-methylheptanoate (PubChem CID 161175791) has the molecular formula C17H35NO4 and a molecular weight of 317.47 g/mol. Its IUPAC name is methyl (2S)-6-amino-2-methylhexanoate;methyl (2S)-2-methylheptanoate.

Molecular Properties

Compound Namemethyl (2S)-6-amino-2-methylhexanoate;methyl (2S)-2-methylheptanoate
PubChem CID161175791
Molecular FormulaC17H35NO4
Molecular Weight317.47 g/mol
Exact Mass317.26
IUPAC Namemethyl (2S)-6-amino-2-methylhexanoate;methyl (2S)-2-methylheptanoate
SMILESCCCCC[C@H](C)C(=O)OC.COC(=O)[C@@H](C)CCCCN
InChIInChI=1S/C9H18O2.C8H17NO2/c1-4-5-6-7-8(2)9(10)11-3;1-7(8(10)11-2)5-3-4-6-9/h8H,4-7H2,1-3H3;7H,3-6,9H2,1-2H3/t8-;7-/m00/s1
InChIKeyURUDRIGSSQUFFS-GZTXQBDSSA-N
XLogP3.30
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2R)-2-methylnonanoate
CID 12525305
methyl (2S)-2-methylnonanoate
CID 12525304
methyl (2S)-5-amino-2-methylpentanoate
CID 88555940
methyl 2-methyldodecanoate;methyl tridecanoate
CID 175026615
methyl 2-amino-3-methyloctanoate
CID 143581439
methyl 6-amino-2-(tridecanoylamino)hexanoate
CID 19368986
methyl (2S)-6-amino-2-(hexanoylamino)hexanoate;hydrochloride
CID 139747239
methyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764114
methyl (2R,4S)-2,4-dimethylnonanoate
CID 163049093
6-amino-2-methylhexanoic acid;2-methylhexanoic acid
CID 157205316
2-methyloctanoyl 2-methyloctaneperoxoate
CID 71367675

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-amino-2-methylhexanoate;methyl (2S)-2-methylheptanoate?
The IUPAC name of methyl (2S)-6-amino-2-methylhexanoate;methyl (2S)-2-methylheptanoate (CID 161175791) is methyl (2S)-6-amino-2-methylhexanoate;methyl (2S)-2-methylheptanoate.
What is the SMILES notation for methyl (2S)-6-amino-2-methylhexanoate;methyl (2S)-2-methylheptanoate?
The canonical SMILES for methyl (2S)-6-amino-2-methylhexanoate;methyl (2S)-2-methylheptanoate is CCCCC[C@H](C)C(=O)OC.COC(=O)[C@@H](C)CCCCN.
What is the InChIKey of methyl (2S)-6-amino-2-methylhexanoate;methyl (2S)-2-methylheptanoate?
The InChIKey is URUDRIGSSQUFFS-GZTXQBDSSA-N. The full InChI is InChI=1S/C9H18O2.C8H17NO2/c1-4-5-6-7-8(2)9(10)11-3;1-7(8(10)11-2)5-3-4-6-9/h8H,4-7H2,1-3H3;7H,3-6,9H2,1-2H3/t8-;7-/m00/s1.
What are the key properties of methyl (2S)-6-amino-2-methylhexanoate;methyl (2S)-2-methylheptanoate?
methyl (2S)-6-amino-2-methylhexanoate;methyl (2S)-2-methylheptanoate has a molecular weight of 317.47 g/mol, XLogP of 3.30, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-amino-2-methylhexanoate;methyl (2S)-2-methylheptanoate is sourced from PubChem (CID 161175791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).