2-[2-aminopropanoyl-[2-(2-ethyltetradecanoyloxy)ethyl]amino]ethyl 2-ethyltetradecanoate;methanethiol

C40H80N2O5S — CID 176950492

IUPAC2-[2-aminopropanoyl-[2-(2-ethyltetradecanoyloxy)ethyl]amino]ethyl 2-ethyltetradecanoate;methanethiol
SMILESCCCCCCCCCCCCC(CC)C(=O)OCCN(CCOC(=O)C(CC)CCCCCCCCCCCC)C(=O)C(C)N.CS
InChIInChI=1S/C39H76N2O5.CH4S/c1-6-10-12-14-16-18-20-22-24-26-28-35(8-3)38(43)45-32-30-41(37(42)34(5)40)31-33-46-39(44)36(9-4)29-27-25-23-21-19-17-15-13-11-7-2;1-2/h34-36H,6-33,40H2,1-5H3;2H,1H3
InChIKeyJWNOZWIFUAAUNQ-UHFFFAOYSA-N
MW701.16 g/mol
LogP10.47
Rot. Bonds33

About 2-[2-aminopropanoyl-[2-(2-ethyltetradecanoyloxy)ethyl]amino]ethyl 2-ethyltetradecanoate;methanethiol

2-[2-aminopropanoyl-[2-(2-ethyltetradecanoyloxy)ethyl]amino]ethyl 2-ethyltetradecanoate;methanethiol (PubChem CID 176950492) has the molecular formula C40H80N2O5S and a molecular weight of 701.16 g/mol. Its IUPAC name is 2-[2-aminopropanoyl-[2-(2-ethyltetradecanoyloxy)ethyl]amino]ethyl 2-ethyltetradecanoate;methanethiol.

Molecular Properties

Compound Name2-[2-aminopropanoyl-[2-(2-ethyltetradecanoyloxy)ethyl]amino]ethyl 2-ethyltetradecanoate;methanethiol
PubChem CID176950492
Molecular FormulaC40H80N2O5S
Molecular Weight701.16 g/mol
Exact Mass700.58
IUPAC Name2-[2-aminopropanoyl-[2-(2-ethyltetradecanoyloxy)ethyl]amino]ethyl 2-ethyltetradecanoate;methanethiol
SMILESCCCCCCCCCCCCC(CC)C(=O)OCCN(CCOC(=O)C(CC)CCCCCCCCCCCC)C(=O)C(C)N.CS
InChIInChI=1S/C39H76N2O5.CH4S/c1-6-10-12-14-16-18-20-22-24-26-28-35(8-3)38(43)45-32-30-41(37(42)34(5)40)31-33-46-39(44)36(9-4)29-27-25-23-21-19-17-15-13-11-7-2;1-2/h34-36H,6-33,40H2,1-5H3;2H,1H3
InChIKeyJWNOZWIFUAAUNQ-UHFFFAOYSA-N
XLogP10.47
TPSA98.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.16
LogP ≤ 510.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2-aminoacetyl)-[2-(2-ethyltetradecanoyloxy)ethyl]amino]ethyl 2-ethyltetradecanoate
CID 176872526
2-[2-(diethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate
CID 176872494
decyl 2-ethyldecanoate
CID 22665194
hexadecyl 2-ethyldecanoate
CID 22665192
2-[2-(ethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate
CID 176950544
2-[2-aminopropanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate
CID 176872784
2-[4-aminopentanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate
CID 176872667
[6-azaniumyl-1-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-1-oxohexan-2-yl]azanium
CID 176872402
2-[[3-(dipropylamino)-2-methylpropanoyl]-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate
CID 176872584
2-amino-N,N-dihexylpropanamide
CID 54872127
2-[(2-aminoacetyl)-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate
CID 176872446
[3-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-ethylazanium
CID 176872454

Frequently Asked Questions

What is the IUPAC name of 2-[2-aminopropanoyl-[2-(2-ethyltetradecanoyloxy)ethyl]amino]ethyl 2-ethyltetradecanoate;methanethiol?
The IUPAC name of 2-[2-aminopropanoyl-[2-(2-ethyltetradecanoyloxy)ethyl]amino]ethyl 2-ethyltetradecanoate;methanethiol (CID 176950492) is 2-[2-aminopropanoyl-[2-(2-ethyltetradecanoyloxy)ethyl]amino]ethyl 2-ethyltetradecanoate;methanethiol.
What is the SMILES notation for 2-[2-aminopropanoyl-[2-(2-ethyltetradecanoyloxy)ethyl]amino]ethyl 2-ethyltetradecanoate;methanethiol?
The canonical SMILES for 2-[2-aminopropanoyl-[2-(2-ethyltetradecanoyloxy)ethyl]amino]ethyl 2-ethyltetradecanoate;methanethiol is CCCCCCCCCCCCC(CC)C(=O)OCCN(CCOC(=O)C(CC)CCCCCCCCCCCC)C(=O)C(C)N.CS.
What is the InChIKey of 2-[2-aminopropanoyl-[2-(2-ethyltetradecanoyloxy)ethyl]amino]ethyl 2-ethyltetradecanoate;methanethiol?
The InChIKey is JWNOZWIFUAAUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H76N2O5.CH4S/c1-6-10-12-14-16-18-20-22-24-26-28-35(8-3)38(43)45-32-30-41(37(42)34(5)40)31-33-46-39(44)36(9-4)29-27-25-23-21-19-17-15-13-11-7-2;1-2/h34-36H,6-33,40H2,1-5H3;2H,1H3.
What are the key properties of 2-[2-aminopropanoyl-[2-(2-ethyltetradecanoyloxy)ethyl]amino]ethyl 2-ethyltetradecanoate;methanethiol?
2-[2-aminopropanoyl-[2-(2-ethyltetradecanoyloxy)ethyl]amino]ethyl 2-ethyltetradecanoate;methanethiol has a molecular weight of 701.16 g/mol, XLogP of 10.47, 33 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-aminopropanoyl-[2-(2-ethyltetradecanoyloxy)ethyl]amino]ethyl 2-ethyltetradecanoate;methanethiol is sourced from PubChem (CID 176950492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).