2-aminoacetic acid;hexadecyl (2S)-2-amino-3-hydroxypropanoate

C21H44N2O5 — CID 174820028

IUPAC2-aminoacetic acid;hexadecyl (2S)-2-amino-3-hydroxypropanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)[C@@H](N)CO.NCC(=O)O
InChIInChI=1S/C19H39NO3.C2H5NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-19(22)18(20)17-21;3-1-2(4)5/h18,21H,2-17,20H2,1H3;1,3H2,(H,4,5)/t18-;/m0./s1
InChIKeyYDOHQXQUUDMMNK-FERBBOLQSA-N
MW404.59 g/mol
LogP3.36
Rot. Bonds18

About 2-aminoacetic acid;hexadecyl (2S)-2-amino-3-hydroxypropanoate

2-aminoacetic acid;hexadecyl (2S)-2-amino-3-hydroxypropanoate (PubChem CID 174820028) has the molecular formula C21H44N2O5 and a molecular weight of 404.59 g/mol. Its IUPAC name is 2-aminoacetic acid;hexadecyl (2S)-2-amino-3-hydroxypropanoate.

Molecular Properties

Compound Name2-aminoacetic acid;hexadecyl (2S)-2-amino-3-hydroxypropanoate
PubChem CID174820028
Molecular FormulaC21H44N2O5
Molecular Weight404.59 g/mol
Exact Mass404.33
IUPAC Name2-aminoacetic acid;hexadecyl (2S)-2-amino-3-hydroxypropanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)[C@@H](N)CO.NCC(=O)O
InChIInChI=1S/C19H39NO3.C2H5NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-19(22)18(20)17-21;3-1-2(4)5/h18,21H,2-17,20H2,1H3;1,3H2,(H,4,5)/t18-;/m0./s1
InChIKeyYDOHQXQUUDMMNK-FERBBOLQSA-N
XLogP3.36
TPSA135.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.59
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

heptyl 2-amino-3-hydroxypropanoate
CID 14657672
dodecyl (2S)-2-amino-3-hydroxypropanoate;hydrochloride
CID 146680818
decyl 2-aminobutanoate
CID 5124907
tetradecyl (2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-tetradecoxypropyl]disulfanyl]propanoate
CID 87067537
dodecyl 2-amino-3-[(2-amino-3-dodecoxy-3-oxopropyl)disulfanyl]propanoate
CID 87067538
heptyl (2R)-2-aminopentanoate
CID 107565724
heptyl 2-aminopentanoate
CID 61302463
hexadecyl (2S)-2-aminohexanoate
CID 10808138
dodecyl 2-aminododecanoate
CID 175586127
propyl (2R)-2-amino-3-hydroxypropanoate
CID 55281348
sodium;(4S)-4-amino-5-dodecoxy-5-oxopentanoic acid;hydride
CID 174776148
octyl 2-amino-3-selanylpropanoate
CID 174807396

Frequently Asked Questions

What is the IUPAC name of 2-aminoacetic acid;hexadecyl (2S)-2-amino-3-hydroxypropanoate?
The IUPAC name of 2-aminoacetic acid;hexadecyl (2S)-2-amino-3-hydroxypropanoate (CID 174820028) is 2-aminoacetic acid;hexadecyl (2S)-2-amino-3-hydroxypropanoate.
What is the SMILES notation for 2-aminoacetic acid;hexadecyl (2S)-2-amino-3-hydroxypropanoate?
The canonical SMILES for 2-aminoacetic acid;hexadecyl (2S)-2-amino-3-hydroxypropanoate is CCCCCCCCCCCCCCCCOC(=O)[C@@H](N)CO.NCC(=O)O.
What is the InChIKey of 2-aminoacetic acid;hexadecyl (2S)-2-amino-3-hydroxypropanoate?
The InChIKey is YDOHQXQUUDMMNK-FERBBOLQSA-N. The full InChI is InChI=1S/C19H39NO3.C2H5NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-19(22)18(20)17-21;3-1-2(4)5/h18,21H,2-17,20H2,1H3;1,3H2,(H,4,5)/t18-;/m0./s1.
What are the key properties of 2-aminoacetic acid;hexadecyl (2S)-2-amino-3-hydroxypropanoate?
2-aminoacetic acid;hexadecyl (2S)-2-amino-3-hydroxypropanoate has a molecular weight of 404.59 g/mol, XLogP of 3.36, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoacetic acid;hexadecyl (2S)-2-amino-3-hydroxypropanoate is sourced from PubChem (CID 174820028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).