ethyl (2S,3S)-2-amino-3-hydroxy-15-methylhexadecanoate

C19H39NO3 — CID 124639855

IUPACethyl (2S,3S)-2-amino-3-hydroxy-15-methylhexadecanoate
SMILESCCOC(=O)[C@@H](N)[C@@H](O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C19H39NO3/c1-4-23-19(22)18(20)17(21)15-13-11-9-7-5-6-8-10-12-14-16(2)3/h16-18,21H,4-15,20H2,1-3H3/t17-,18-/m0/s1
InChIKeyQCSTXHIBWMQIGZ-ROUUACIJSA-N
MW329.53 g/mol
LogP4.18
Rot. Bonds15

About ethyl (2S,3S)-2-amino-3-hydroxy-15-methylhexadecanoate

ethyl (2S,3S)-2-amino-3-hydroxy-15-methylhexadecanoate (PubChem CID 124639855) has the molecular formula C19H39NO3 and a molecular weight of 329.53 g/mol. Its IUPAC name is ethyl (2S,3S)-2-amino-3-hydroxy-15-methylhexadecanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-2-amino-3-hydroxy-15-methylhexadecanoate
PubChem CID124639855
Molecular FormulaC19H39NO3
Molecular Weight329.53 g/mol
Exact Mass329.29
IUPAC Nameethyl (2S,3S)-2-amino-3-hydroxy-15-methylhexadecanoate
SMILESCCOC(=O)[C@@H](N)[C@@H](O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C19H39NO3/c1-4-23-19(22)18(20)17(21)15-13-11-9-7-5-6-8-10-12-14-16(2)3/h16-18,21H,4-15,20H2,1-3H3/t17-,18-/m0/s1
InChIKeyQCSTXHIBWMQIGZ-ROUUACIJSA-N
XLogP4.18
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.53
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2S,3S)-2-amino-3-hydroxy-15-methylhexadecanoate 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

ethyl (2R,3R)-2-amino-3-hydroxyhexadecanoate
CID 11638254
ethyl (2S,3S)-2-amino-3-hydroxyoctanoate;hydrochloride
CID 166438814
ethyl 3-hydroxy-2-octyltetradecanoate
CID 175541999
ethyl 2-acetyl-8-methylnonanoate
CID 18370281
ethyl 2-amino-4-fluoro-3-hydroxybutanoate
CID 71346341
16-methylheptadecane-7,8-diol
CID 118508542
ethyl (2R,3S)-2,3-dihydroxydecanoate
CID 11107207
ethyl 17-methyloctadecanoate
CID 122524767
ethyl 3-hydroxy-2-propan-2-yldecanoate
CID 15441038
(2S)-2-amino-3-hydroxyoctanamide
CID 87747002
ethyl (2S,3S)-2-bromo-3-hydroxydecanoate
CID 121010928
ethyl 3-amino-7-methyloctanoate;hydrochloride
CID 155858971

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-amino-3-hydroxy-15-methylhexadecanoate?
The IUPAC name of ethyl (2S,3S)-2-amino-3-hydroxy-15-methylhexadecanoate (CID 124639855) is ethyl (2S,3S)-2-amino-3-hydroxy-15-methylhexadecanoate.
What is the SMILES notation for ethyl (2S,3S)-2-amino-3-hydroxy-15-methylhexadecanoate?
The canonical SMILES for ethyl (2S,3S)-2-amino-3-hydroxy-15-methylhexadecanoate is CCOC(=O)[C@@H](N)[C@@H](O)CCCCCCCCCCCC(C)C.
What is the InChIKey of ethyl (2S,3S)-2-amino-3-hydroxy-15-methylhexadecanoate?
The InChIKey is QCSTXHIBWMQIGZ-ROUUACIJSA-N. The full InChI is InChI=1S/C19H39NO3/c1-4-23-19(22)18(20)17(21)15-13-11-9-7-5-6-8-10-12-14-16(2)3/h16-18,21H,4-15,20H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of ethyl (2S,3S)-2-amino-3-hydroxy-15-methylhexadecanoate?
ethyl (2S,3S)-2-amino-3-hydroxy-15-methylhexadecanoate has a molecular weight of 329.53 g/mol, XLogP of 4.18, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2-amino-3-hydroxy-15-methylhexadecanoate is sourced from PubChem (CID 124639855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).