[(Z)-non-2-enyl] 2-[3-aminopropylsulfanylcarbonyl-(2-oxo-2-undecan-6-yloxyethyl)amino]acetate

C28H52N2O5S — CID 170077175

IUPAC[(Z)-non-2-enyl] 2-[3-aminopropylsulfanylcarbonyl-(2-oxo-2-undecan-6-yloxyethyl)amino]acetate
SMILESCCCCCC/C=C\COC(=O)CN(CC(=O)OC(CCCCC)CCCCC)C(=O)SCCCN
InChIInChI=1S/C28H52N2O5S/c1-4-7-10-11-12-13-16-21-34-26(31)23-30(28(33)36-22-17-20-29)24-27(32)35-25(18-14-8-5-2)19-15-9-6-3/h13,16,25H,4-12,14-15,17-24,29H2,1-3H3/b16-13-
InChIKeyFDEOBZZZHNIUDS-SSZFMOIBSA-N
MW528.80 g/mol
LogP6.63
Rot. Bonds23

About [(Z)-non-2-enyl] 2-[3-aminopropylsulfanylcarbonyl-(2-oxo-2-undecan-6-yloxyethyl)amino]acetate

[(Z)-non-2-enyl] 2-[3-aminopropylsulfanylcarbonyl-(2-oxo-2-undecan-6-yloxyethyl)amino]acetate (PubChem CID 170077175) has the molecular formula C28H52N2O5S and a molecular weight of 528.80 g/mol. Its IUPAC name is [(Z)-non-2-enyl] 2-[3-aminopropylsulfanylcarbonyl-(2-oxo-2-undecan-6-yloxyethyl)amino]acetate.

Molecular Properties

Compound Name[(Z)-non-2-enyl] 2-[3-aminopropylsulfanylcarbonyl-(2-oxo-2-undecan-6-yloxyethyl)amino]acetate
PubChem CID170077175
Molecular FormulaC28H52N2O5S
Molecular Weight528.80 g/mol
Exact Mass528.36
IUPAC Name[(Z)-non-2-enyl] 2-[3-aminopropylsulfanylcarbonyl-(2-oxo-2-undecan-6-yloxyethyl)amino]acetate
SMILESCCCCCC/C=C\COC(=O)CN(CC(=O)OC(CCCCC)CCCCC)C(=O)SCCCN
InChIInChI=1S/C28H52N2O5S/c1-4-7-10-11-12-13-16-21-34-26(31)23-30(28(33)36-22-17-20-29)24-27(32)35-25(18-14-8-5-2)19-15-9-6-3/h13,16,25H,4-12,14-15,17-24,29H2,1-3H3/b16-13-
InChIKeyFDEOBZZZHNIUDS-SSZFMOIBSA-N
XLogP6.63
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.80
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(Z)-non-2-enyl] 2-[3-aminopropylsulfanylcarbonyl-(2-oxo-2-undecan-6-yloxyethyl)amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

non-2-enyl 2-[4-(dimethylamino)butylsulfanylcarbonyl-(2-heptadecan-9-yloxy-2-oxoethyl)amino]acetate
CID 163183802
(2-oxo-2-pentadecan-8-yloxyethyl)-[2-oxo-2-[(Z)-tetradec-2-enoxy]ethyl]carbamothioic S-acid
CID 166728191
[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]butanoate
CID 135130522
[(Z)-non-2-enyl] 4-[3-(diethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate;[(Z)-non-2-enyl] 4-[3-(diethylamino)propylsulfanylcarbonyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]butanoate
CID 156647642
hexadecan-8-yl 4-aminobutanoate;9-O-hexadecan-8-yl 1-O-[(Z)-non-2-enyl] nonanedioate
CID 158592077
[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 135130503
[(Z)-non-2-enyl] 7-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-tridecan-7-yloxypentyl)amino]heptanoate
CID 164783096
[(Z)-non-2-enyl] 6-[2-aminoethylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]hexanoate;[(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(3-oxo-3-pentadecan-8-yloxypropyl)amino]hexanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]butanoate
CID 159442835
[(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-hexadecan-8-yloxy-4-oxobutyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]octanoate;[(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-pentadecan-8-yloxypentyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]octanoate
CID 161048224
1-O-[(Z)-non-2-enyl] 9-O-tridecan-7-yl nonanedioate
CID 157416257
[(Z)-non-2-enyl] 2-[(2-oxo-2-undecan-6-yloxyethyl)amino]acetate
CID 135130652
pentadecan-8-yl 2-[3-(ethylamino)propylsulfanylcarbonyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]acetate
CID 142388207

Frequently Asked Questions

What is the IUPAC name of [(Z)-non-2-enyl] 2-[3-aminopropylsulfanylcarbonyl-(2-oxo-2-undecan-6-yloxyethyl)amino]acetate?
The IUPAC name of [(Z)-non-2-enyl] 2-[3-aminopropylsulfanylcarbonyl-(2-oxo-2-undecan-6-yloxyethyl)amino]acetate (CID 170077175) is [(Z)-non-2-enyl] 2-[3-aminopropylsulfanylcarbonyl-(2-oxo-2-undecan-6-yloxyethyl)amino]acetate.
What is the SMILES notation for [(Z)-non-2-enyl] 2-[3-aminopropylsulfanylcarbonyl-(2-oxo-2-undecan-6-yloxyethyl)amino]acetate?
The canonical SMILES for [(Z)-non-2-enyl] 2-[3-aminopropylsulfanylcarbonyl-(2-oxo-2-undecan-6-yloxyethyl)amino]acetate is CCCCCC/C=C\COC(=O)CN(CC(=O)OC(CCCCC)CCCCC)C(=O)SCCCN.
What is the InChIKey of [(Z)-non-2-enyl] 2-[3-aminopropylsulfanylcarbonyl-(2-oxo-2-undecan-6-yloxyethyl)amino]acetate?
The InChIKey is FDEOBZZZHNIUDS-SSZFMOIBSA-N. The full InChI is InChI=1S/C28H52N2O5S/c1-4-7-10-11-12-13-16-21-34-26(31)23-30(28(33)36-22-17-20-29)24-27(32)35-25(18-14-8-5-2)19-15-9-6-3/h13,16,25H,4-12,14-15,17-24,29H2,1-3H3/b16-13-.
What are the key properties of [(Z)-non-2-enyl] 2-[3-aminopropylsulfanylcarbonyl-(2-oxo-2-undecan-6-yloxyethyl)amino]acetate?
[(Z)-non-2-enyl] 2-[3-aminopropylsulfanylcarbonyl-(2-oxo-2-undecan-6-yloxyethyl)amino]acetate has a molecular weight of 528.80 g/mol, XLogP of 6.63, 23 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-non-2-enyl] 2-[3-aminopropylsulfanylcarbonyl-(2-oxo-2-undecan-6-yloxyethyl)amino]acetate is sourced from PubChem (CID 170077175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).