benzyl 6-[(2S)-2-aminopropanoyl]oxyhexanoate;hydrochloride

C16H24ClNO4 — CID 140857151

IUPACbenzyl 6-[(2S)-2-aminopropanoyl]oxyhexanoate;hydrochloride
SMILESC[C@H](N)C(=O)OCCCCCC(=O)OCc1ccccc1.Cl
InChIInChI=1S/C16H23NO4.ClH/c1-13(17)16(19)20-11-7-3-6-10-15(18)21-12-14-8-4-2-5-9-14;/h2,4-5,8-9,13H,3,6-7,10-12,17H2,1H3;1H/t13-;/m0./s1
InChIKeyVDIXCKAUOQYMRU-ZOWNYOTGSA-N
MW329.82 g/mol
LogP2.60
Rot. Bonds9

About benzyl 6-[(2S)-2-aminopropanoyl]oxyhexanoate;hydrochloride

benzyl 6-[(2S)-2-aminopropanoyl]oxyhexanoate;hydrochloride (PubChem CID 140857151) has the molecular formula C16H24ClNO4 and a molecular weight of 329.82 g/mol. Its IUPAC name is benzyl 6-[(2S)-2-aminopropanoyl]oxyhexanoate;hydrochloride.

Molecular Properties

Compound Namebenzyl 6-[(2S)-2-aminopropanoyl]oxyhexanoate;hydrochloride
PubChem CID140857151
Molecular FormulaC16H24ClNO4
Molecular Weight329.82 g/mol
Exact Mass329.14
IUPAC Namebenzyl 6-[(2S)-2-aminopropanoyl]oxyhexanoate;hydrochloride
SMILESC[C@H](N)C(=O)OCCCCCC(=O)OCc1ccccc1.Cl
InChIInChI=1S/C16H23NO4.ClH/c1-13(17)16(19)20-11-7-3-6-10-15(18)21-12-14-8-4-2-5-9-14;/h2,4-5,8-9,13H,3,6-7,10-12,17H2,1H3;1H/t13-;/m0./s1
InChIKeyVDIXCKAUOQYMRU-ZOWNYOTGSA-N
XLogP2.60
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.82
LogP ≤ 52.60
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

10-O-benzyl 1-O-(8-methylnonyl) decanedioate
CID 174534617
(4-oxo-4-phenylmethoxybutyl) 2-amino-3-methylbutanoate
CID 156503381
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl heptadecanoate
CID 522569
benzyl 5-aminooxypentanoate
CID 71521535
benzyl 6-aminohexanoate;hydrochloride
CID 67401791
benzyl 12-oxotridecanoate
CID 21035822
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
4-O-benzyl 1-O-octyl butanedioate
CID 528266
5-O-benzyl 1-O-octyl (2S)-2-hydroxypentanedioate
CID 118311235
benzyl 4-propanoyloxybutanoate
CID 163613543
benzyl 5-hydroxyhexanoate
CID 86132450

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[(2S)-2-aminopropanoyl]oxyhexanoate;hydrochloride?
The IUPAC name of benzyl 6-[(2S)-2-aminopropanoyl]oxyhexanoate;hydrochloride (CID 140857151) is benzyl 6-[(2S)-2-aminopropanoyl]oxyhexanoate;hydrochloride.
What is the SMILES notation for benzyl 6-[(2S)-2-aminopropanoyl]oxyhexanoate;hydrochloride?
The canonical SMILES for benzyl 6-[(2S)-2-aminopropanoyl]oxyhexanoate;hydrochloride is C[C@H](N)C(=O)OCCCCCC(=O)OCc1ccccc1.Cl.
What is the InChIKey of benzyl 6-[(2S)-2-aminopropanoyl]oxyhexanoate;hydrochloride?
The InChIKey is VDIXCKAUOQYMRU-ZOWNYOTGSA-N. The full InChI is InChI=1S/C16H23NO4.ClH/c1-13(17)16(19)20-11-7-3-6-10-15(18)21-12-14-8-4-2-5-9-14;/h2,4-5,8-9,13H,3,6-7,10-12,17H2,1H3;1H/t13-;/m0./s1.
What are the key properties of benzyl 6-[(2S)-2-aminopropanoyl]oxyhexanoate;hydrochloride?
benzyl 6-[(2S)-2-aminopropanoyl]oxyhexanoate;hydrochloride has a molecular weight of 329.82 g/mol, XLogP of 2.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[(2S)-2-aminopropanoyl]oxyhexanoate;hydrochloride is sourced from PubChem (CID 140857151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).