hexadecan-2-yloxysulfonyl 3-aminopropanoate

C19H39NO5S — CID 175194098

IUPAChexadecan-2-yloxysulfonyl 3-aminopropanoate
SMILESCCCCCCCCCCCCCCC(C)OS(=O)(=O)OC(=O)CCN
InChIInChI=1S/C19H39NO5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(2)24-26(22,23)25-19(21)16-17-20/h18H,3-17,20H2,1-2H3
InChIKeyPAYJNQPDQUUPMP-UHFFFAOYSA-N
MW393.59 g/mol
LogP4.62
Rot. Bonds18

About hexadecan-2-yloxysulfonyl 3-aminopropanoate

hexadecan-2-yloxysulfonyl 3-aminopropanoate (PubChem CID 175194098) has the molecular formula C19H39NO5S and a molecular weight of 393.59 g/mol. Its IUPAC name is hexadecan-2-yloxysulfonyl 3-aminopropanoate.

Molecular Properties

Compound Namehexadecan-2-yloxysulfonyl 3-aminopropanoate
PubChem CID175194098
Molecular FormulaC19H39NO5S
Molecular Weight393.59 g/mol
Exact Mass393.25
IUPAC Namehexadecan-2-yloxysulfonyl 3-aminopropanoate
SMILESCCCCCCCCCCCCCCC(C)OS(=O)(=O)OC(=O)CCN
InChIInChI=1S/C19H39NO5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(2)24-26(22,23)25-19(21)16-17-20/h18H,3-17,20H2,1-2H3
InChIKeyPAYJNQPDQUUPMP-UHFFFAOYSA-N
XLogP4.62
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.59
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-dodecan-2-yl] hydrogen sulfate
CID 101191211
decan-2-yl 8-aminooctanoate
CID 15889565
undecan-2-yl 6-aminohexanoate
CID 11324717
octan-2-yl ethanesulfonate
CID 89439714
2-aminoethylsulfonyl 2-methyldodecanoate
CID 175407846
N-dodecan-2-yloxysulfonylcarbamate
CID 19796839
pentadecan-2-yloxy hydrogen sulfate
CID 141299073
heptan-2-yl ethanesulfonate
CID 89439773
azanium dodecan-2-yl sulfate
CID 141333110
bis(2-methylnonyl) butanedioate
CID 87342717
octatriacontan-2-yl dodecanoate
CID 174214599
[(2R)-hexadecan-2-yl]oxy-methyl-oxo-sulfanylidene-λ6-sulfane
CID 124524473

Frequently Asked Questions

What is the IUPAC name of hexadecan-2-yloxysulfonyl 3-aminopropanoate?
The IUPAC name of hexadecan-2-yloxysulfonyl 3-aminopropanoate (CID 175194098) is hexadecan-2-yloxysulfonyl 3-aminopropanoate.
What is the SMILES notation for hexadecan-2-yloxysulfonyl 3-aminopropanoate?
The canonical SMILES for hexadecan-2-yloxysulfonyl 3-aminopropanoate is CCCCCCCCCCCCCCC(C)OS(=O)(=O)OC(=O)CCN.
What is the InChIKey of hexadecan-2-yloxysulfonyl 3-aminopropanoate?
The InChIKey is PAYJNQPDQUUPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39NO5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(2)24-26(22,23)25-19(21)16-17-20/h18H,3-17,20H2,1-2H3.
What are the key properties of hexadecan-2-yloxysulfonyl 3-aminopropanoate?
hexadecan-2-yloxysulfonyl 3-aminopropanoate has a molecular weight of 393.59 g/mol, XLogP of 4.62, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecan-2-yloxysulfonyl 3-aminopropanoate is sourced from PubChem (CID 175194098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).