S-[(6S)-7-anilino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptyl] ethanethioate

C20H30N2O4S — CID 86726295

IUPACS-[(6S)-7-anilino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptyl] ethanethioate
SMILESCC(=O)SCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1
InChIInChI=1S/C20H30N2O4S/c1-15(23)27-14-10-6-9-13-17(22-19(25)26-20(2,3)4)18(24)21-16-11-7-5-8-12-16/h5,7-8,11-12,17H,6,9-10,13-14H2,1-4H3,(H,21,24)(H,22,25)/t17-/m0/s1
InChIKeyFNBOMEOAOQLYIH-KRWDZBQOSA-N
MW394.54 g/mol
LogP4.36
Rot. Bonds9

About S-[(6S)-7-anilino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptyl] ethanethioate

S-[(6S)-7-anilino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptyl] ethanethioate (PubChem CID 86726295) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is S-[(6S)-7-anilino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptyl] ethanethioate.

Molecular Properties

Compound NameS-[(6S)-7-anilino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptyl] ethanethioate
PubChem CID86726295
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC NameS-[(6S)-7-anilino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptyl] ethanethioate
SMILESCC(=O)SCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1
InChIInChI=1S/C20H30N2O4S/c1-15(23)27-14-10-6-9-13-17(22-19(25)26-20(2,3)4)18(24)21-16-11-7-5-8-12-16/h5,7-8,11-12,17H,6,9-10,13-14H2,1-4H3,(H,21,24)(H,22,25)/t17-/m0/s1
InChIKeyFNBOMEOAOQLYIH-KRWDZBQOSA-N
XLogP4.36
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.36
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'}

Analyze S-[(6S)-7-anilino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptyl] ethanethioate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-anilino-1-oxohept-6-en-2-yl]carbamate
CID 86726294
tert-butyl N-(1-anilino-1-oxohex-5-en-2-yl)carbamate
CID 169162257
acetic acid;tert-butyl N-[(2S)-6-amino-1-(4-ethylanilino)-1-oxohexan-2-yl]carbamate
CID 158633457
[6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(3-phenoxyanilino)heptyl]boronic acid
CID 42637220
tert-butyl N-[1-oxo-1-(3-phenylanilino)hept-6-en-2-yl]carbamate
CID 42637928
S-[(6S)-7-anilino-6-[[(2R)-1-methyl-5-oxopyrrolidine-2-carbonyl]amino]-7-oxoheptyl] ethanethioate
CID 71538209
tert-butyl N-[(2S)-1-anilino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 69346672
2-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]acetic acid
CID 10309942
4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenoxyanilino)pentanoic acid
CID 134599539
2-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]acetic acid;hydrochloride
CID 10309941
tert-butyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(naphthalen-2-ylamino)-1-oxohexan-2-yl]carbamate
CID 135564367
methyl (2S)-6-anilino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 171482606

Frequently Asked Questions

What is the IUPAC name of S-[(6S)-7-anilino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptyl] ethanethioate?
The IUPAC name of S-[(6S)-7-anilino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptyl] ethanethioate (CID 86726295) is S-[(6S)-7-anilino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptyl] ethanethioate.
What is the SMILES notation for S-[(6S)-7-anilino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptyl] ethanethioate?
The canonical SMILES for S-[(6S)-7-anilino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptyl] ethanethioate is CC(=O)SCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1.
What is the InChIKey of S-[(6S)-7-anilino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptyl] ethanethioate?
The InChIKey is FNBOMEOAOQLYIH-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-15(23)27-14-10-6-9-13-17(22-19(25)26-20(2,3)4)18(24)21-16-11-7-5-8-12-16/h5,7-8,11-12,17H,6,9-10,13-14H2,1-4H3,(H,21,24)(H,22,25)/t17-/m0/s1.
What are the key properties of S-[(6S)-7-anilino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptyl] ethanethioate?
S-[(6S)-7-anilino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptyl] ethanethioate has a molecular weight of 394.54 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(6S)-7-anilino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptyl] ethanethioate is sourced from PubChem (CID 86726295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).