S-[(6S)-7-(cyclopentylamino)-6-(methoxycarbonylamino)-7-oxoheptyl] ethanethioate

C16H28N2O4S — CID 23634765

IUPACS-[(6S)-7-(cyclopentylamino)-6-(methoxycarbonylamino)-7-oxoheptyl] ethanethioate
SMILESCOC(=O)N[C@@H](CCCCCSC(C)=O)C(=O)NC1CCCC1
InChIInChI=1S/C16H28N2O4S/c1-12(19)23-11-7-3-4-10-14(18-16(21)22-2)15(20)17-13-8-5-6-9-13/h13-14H,3-11H2,1-2H3,(H,17,20)(H,18,21)/t14-/m0/s1
InChIKeyOXQZRZYYQBZOFC-AWEZNQCLSA-N
MW344.48 g/mol
LogP2.61
Rot. Bonds9

About S-[(6S)-7-(cyclopentylamino)-6-(methoxycarbonylamino)-7-oxoheptyl] ethanethioate

S-[(6S)-7-(cyclopentylamino)-6-(methoxycarbonylamino)-7-oxoheptyl] ethanethioate (PubChem CID 23634765) has the molecular formula C16H28N2O4S and a molecular weight of 344.48 g/mol. Its IUPAC name is S-[(6S)-7-(cyclopentylamino)-6-(methoxycarbonylamino)-7-oxoheptyl] ethanethioate.

Molecular Properties

Compound NameS-[(6S)-7-(cyclopentylamino)-6-(methoxycarbonylamino)-7-oxoheptyl] ethanethioate
PubChem CID23634765
Molecular FormulaC16H28N2O4S
Molecular Weight344.48 g/mol
Exact Mass344.18
IUPAC NameS-[(6S)-7-(cyclopentylamino)-6-(methoxycarbonylamino)-7-oxoheptyl] ethanethioate
SMILESCOC(=O)N[C@@H](CCCCCSC(C)=O)C(=O)NC1CCCC1
InChIInChI=1S/C16H28N2O4S/c1-12(19)23-11-7-3-4-10-14(18-16(21)22-2)15(20)17-13-8-5-6-9-13/h13-14H,3-11H2,1-2H3,(H,17,20)(H,18,21)/t14-/m0/s1
InChIKeyOXQZRZYYQBZOFC-AWEZNQCLSA-N
XLogP2.61
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

tert-butyl N-[(2S)-1-(cycloheptylamino)-1-oxo-7-sulfanylheptan-2-yl]carbamate
CID 11844893
S-[(6S)-7-(cyclohexylamino)-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] 2-methylpropanethioate
CID 118721868
S-[(6S)-6-benzamido-7-(cyclopentylamino)-7-oxoheptyl] 2-methylpropanethioate
CID 23636245
(2R)-2-(carbamoylamino)-N-cyclopentylhexanamide
CID 94202974
benzyl N-[(2S)-6-amino-1-(cyclopentylamino)-1-oxohexan-2-yl]carbamate
CID 140895488
tert-butyl N-[1-(cyclobutylamino)-4-[iodo(dimethyl)-λ4-sulfanyl]-1-oxobutan-2-yl]carbamate
CID 176696272
(2S)-2-(carbamoylamino)-N-cycloheptyl-4-methylsulfanylbutanamide
CID 9218034
(2S)-2-(tert-butylcarbamothioylamino)-N-cyclopentyl-7-sulfanylheptanamide
CID 23634894
methyl N-cyclohexadecylcarbamate
CID 131977131
tert-butyl N-[(2R)-1-(cyclohexylamino)-4,4-dimethyl-1-oxopentan-2-yl]carbamate;carbonic acid
CID 68800624
methyl (7S)-7-amino-8-(cyclopentylamino)-8-oxooctanoate
CID 72946638
methyl N-[(3S)-1-(4-acetamidocyclohexyl)-5-methylsulfanyl-2-oxopentan-3-yl]carbamate
CID 159080890

Frequently Asked Questions

What is the IUPAC name of S-[(6S)-7-(cyclopentylamino)-6-(methoxycarbonylamino)-7-oxoheptyl] ethanethioate?
The IUPAC name of S-[(6S)-7-(cyclopentylamino)-6-(methoxycarbonylamino)-7-oxoheptyl] ethanethioate (CID 23634765) is S-[(6S)-7-(cyclopentylamino)-6-(methoxycarbonylamino)-7-oxoheptyl] ethanethioate.
What is the SMILES notation for S-[(6S)-7-(cyclopentylamino)-6-(methoxycarbonylamino)-7-oxoheptyl] ethanethioate?
The canonical SMILES for S-[(6S)-7-(cyclopentylamino)-6-(methoxycarbonylamino)-7-oxoheptyl] ethanethioate is COC(=O)N[C@@H](CCCCCSC(C)=O)C(=O)NC1CCCC1.
What is the InChIKey of S-[(6S)-7-(cyclopentylamino)-6-(methoxycarbonylamino)-7-oxoheptyl] ethanethioate?
The InChIKey is OXQZRZYYQBZOFC-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H28N2O4S/c1-12(19)23-11-7-3-4-10-14(18-16(21)22-2)15(20)17-13-8-5-6-9-13/h13-14H,3-11H2,1-2H3,(H,17,20)(H,18,21)/t14-/m0/s1.
What are the key properties of S-[(6S)-7-(cyclopentylamino)-6-(methoxycarbonylamino)-7-oxoheptyl] ethanethioate?
S-[(6S)-7-(cyclopentylamino)-6-(methoxycarbonylamino)-7-oxoheptyl] ethanethioate has a molecular weight of 344.48 g/mol, XLogP of 2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(6S)-7-(cyclopentylamino)-6-(methoxycarbonylamino)-7-oxoheptyl] ethanethioate is sourced from PubChem (CID 23634765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).