ethyl (2S)-2-amino-4-methylhexanoate

C9H19NO2 — CID 86635246

IUPACethyl (2S)-2-amino-4-methylhexanoate
SMILESCCOC(=O)[C@@H](N)CC(C)CC
InChIInChI=1S/C9H19NO2/c1-4-7(3)6-8(10)9(11)12-5-2/h7-8H,4-6,10H2,1-3H3/t7?,8-/m0/s1
InChIKeyZDMCCLGPULNTFI-MQWKRIRWSA-N
MW173.26 g/mol
LogP1.31
Rot. Bonds5

About ethyl (2S)-2-amino-4-methylhexanoate

ethyl (2S)-2-amino-4-methylhexanoate (PubChem CID 86635246) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is ethyl (2S)-2-amino-4-methylhexanoate.

Molecular Properties

Compound Nameethyl (2S)-2-amino-4-methylhexanoate
PubChem CID86635246
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Nameethyl (2S)-2-amino-4-methylhexanoate
SMILESCCOC(=O)[C@@H](N)CC(C)CC
InChIInChI=1S/C9H19NO2/c1-4-7(3)6-8(10)9(11)12-5-2/h7-8H,4-6,10H2,1-3H3/t7?,8-/m0/s1
InChIKeyZDMCCLGPULNTFI-MQWKRIRWSA-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

Analyze ethyl (2S)-2-amino-4-methylhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethoxycarbonyl 2-amino-4-methylhexanoate;hydrochloride
CID 174735875
ethyl (2R,4R)-2,4-dimethylhexanoate
CID 143853541
ethyl (2S)-2-amino-4-methylpentanoate;hydrochloride
CID 11658447
ethyl (2R)-2-amino-5-(diaminomethylideneamino)-4-methylpentanoate
CID 22840792
ethyl (5R)-3-hydroxy-5-methylheptanoate
CID 11679950
ethyl (3R)-3-methylpentanoate
CID 7567160
ethyl (2R)-2-amino-4-methylpent-4-enoate
CID 14163093
diethyl propanedioate;3-methylpentane
CID 174912983
ethyl 2-amino-4-[methyl(2-methylbutyl)amino]butanoate
CID 63029409
ethyl 2-amino-4-(2-propan-2-yloxyethoxy)butanoate
CID 63038922
ethyl 2,5-dimethyl-3-nitroheptanoate
CID 151399537
ethyl (2S)-2-amino-4-ethoxybutanoate
CID 22839428

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-4-methylhexanoate?
The IUPAC name of ethyl (2S)-2-amino-4-methylhexanoate (CID 86635246) is ethyl (2S)-2-amino-4-methylhexanoate.
What is the SMILES notation for ethyl (2S)-2-amino-4-methylhexanoate?
The canonical SMILES for ethyl (2S)-2-amino-4-methylhexanoate is CCOC(=O)[C@@H](N)CC(C)CC.
What is the InChIKey of ethyl (2S)-2-amino-4-methylhexanoate?
The InChIKey is ZDMCCLGPULNTFI-MQWKRIRWSA-N. The full InChI is InChI=1S/C9H19NO2/c1-4-7(3)6-8(10)9(11)12-5-2/h7-8H,4-6,10H2,1-3H3/t7?,8-/m0/s1.
What are the key properties of ethyl (2S)-2-amino-4-methylhexanoate?
ethyl (2S)-2-amino-4-methylhexanoate 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 ethyl (2S)-2-amino-4-methylhexanoate is sourced from PubChem (CID 86635246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).