2-[[(2R,9S)-9-(acetylsulfanylmethyl)-10-oxoazecane-2-carbonyl]amino]ethyl acetate

C17H28N2O5S — CID 86747209

IUPAC2-[[(2R,9S)-9-(acetylsulfanylmethyl)-10-oxoazecane-2-carbonyl]amino]ethyl acetate
SMILESCC(=O)OCCNC(=O)[C@H]1CCCCCC[C@H](CSC(C)=O)C(=O)N1
InChIInChI=1S/C17H28N2O5S/c1-12(20)24-10-9-18-17(23)15-8-6-4-3-5-7-14(16(22)19-15)11-25-13(2)21/h14-15H,3-11H2,1-2H3,(H,18,23)(H,19,22)/t14-,15-/m1/s1
InChIKeyNMNYGEQLBZUFJC-HUUCEWRRSA-N
MW372.49 g/mol
LogP1.40
Rot. Bonds6

About 2-[[(2R,9S)-9-(acetylsulfanylmethyl)-10-oxoazecane-2-carbonyl]amino]ethyl acetate

2-[[(2R,9S)-9-(acetylsulfanylmethyl)-10-oxoazecane-2-carbonyl]amino]ethyl acetate (PubChem CID 86747209) has the molecular formula C17H28N2O5S and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-[[(2R,9S)-9-(acetylsulfanylmethyl)-10-oxoazecane-2-carbonyl]amino]ethyl acetate.

Molecular Properties

Compound Name2-[[(2R,9S)-9-(acetylsulfanylmethyl)-10-oxoazecane-2-carbonyl]amino]ethyl acetate
PubChem CID86747209
Molecular FormulaC17H28N2O5S
Molecular Weight372.49 g/mol
Exact Mass372.17
IUPAC Name2-[[(2R,9S)-9-(acetylsulfanylmethyl)-10-oxoazecane-2-carbonyl]amino]ethyl acetate
SMILESCC(=O)OCCNC(=O)[C@H]1CCCCCC[C@H](CSC(C)=O)C(=O)N1
InChIInChI=1S/C17H28N2O5S/c1-12(20)24-10-9-18-17(23)15-8-6-4-3-5-7-14(16(22)19-15)11-25-13(2)21/h14-15H,3-11H2,1-2H3,(H,18,23)(H,19,22)/t14-,15-/m1/s1
InChIKeyNMNYGEQLBZUFJC-HUUCEWRRSA-N
XLogP1.40
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-5-oxopyrrolidine-2-carboxamide
CID 110689650
1-O-methyl 4-O-[2-[(5-oxopyrrolidine-2-carbonyl)amino]ethyl] (E)-but-2-enedioate
CID 126495729
methyl 2-[3-(acetylsulfanylmethyl)-2-oxoazocan-1-yl]propanoate
CID 13188850
2-[[(3S)-morpholine-3-carbonyl]amino]ethyl acetate
CID 118107617
(2R)-N-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-5-oxopyrrolidine-2-carboxamide
CID 124606026
(2R)-N-[2-(4-methoxyphenyl)ethyl]-7-oxoazepane-2-carboxamide
CID 124626441
methyl 4-[2-[[(2S)-7-oxoazepane-2-carbonyl]amino]ethyl]benzoate
CID 124626533
N-(2-phenoxyethyl)azepane-2-carboxamide
CID 64562494
(2R)-N-[2-(4-butoxyphenoxy)ethyl]-5-oxopyrrolidine-2-carboxamide
CID 7357024
N-[2-(4-methylphenoxy)ethyl]piperidine-2-carboxamide
CID 119266821
N-[2-(cycloheptylamino)ethyl]-5-oxopyrrolidine-2-carboxamide;hydrochloride
CID 119619815
(2R)-N-(2-cyclohexyloxyethyl)piperidine-2-carboxamide;hydrochloride
CID 119746139

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,9S)-9-(acetylsulfanylmethyl)-10-oxoazecane-2-carbonyl]amino]ethyl acetate?
The IUPAC name of 2-[[(2R,9S)-9-(acetylsulfanylmethyl)-10-oxoazecane-2-carbonyl]amino]ethyl acetate (CID 86747209) is 2-[[(2R,9S)-9-(acetylsulfanylmethyl)-10-oxoazecane-2-carbonyl]amino]ethyl acetate.
What is the SMILES notation for 2-[[(2R,9S)-9-(acetylsulfanylmethyl)-10-oxoazecane-2-carbonyl]amino]ethyl acetate?
The canonical SMILES for 2-[[(2R,9S)-9-(acetylsulfanylmethyl)-10-oxoazecane-2-carbonyl]amino]ethyl acetate is CC(=O)OCCNC(=O)[C@H]1CCCCCC[C@H](CSC(C)=O)C(=O)N1.
What is the InChIKey of 2-[[(2R,9S)-9-(acetylsulfanylmethyl)-10-oxoazecane-2-carbonyl]amino]ethyl acetate?
The InChIKey is NMNYGEQLBZUFJC-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H28N2O5S/c1-12(20)24-10-9-18-17(23)15-8-6-4-3-5-7-14(16(22)19-15)11-25-13(2)21/h14-15H,3-11H2,1-2H3,(H,18,23)(H,19,22)/t14-,15-/m1/s1.
What are the key properties of 2-[[(2R,9S)-9-(acetylsulfanylmethyl)-10-oxoazecane-2-carbonyl]amino]ethyl acetate?
2-[[(2R,9S)-9-(acetylsulfanylmethyl)-10-oxoazecane-2-carbonyl]amino]ethyl acetate has a molecular weight of 372.49 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,9S)-9-(acetylsulfanylmethyl)-10-oxoazecane-2-carbonyl]amino]ethyl acetate is sourced from PubChem (CID 86747209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).