[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate

C22H33NO3S2 — CID 7963086

IUPAC[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)CCCC[C@H]1CCSS1
InChIInChI=1S/C22H33NO3S2/c1-15(2)18-9-7-10-19(16(3)4)22(18)23-20(24)14-26-21(25)11-6-5-8-17-12-13-27-28-17/h7,9-10,15-17H,5-6,8,11-14H2,1-4H3,(H,23,24)/t17-/m0/s1
InChIKeyOGYBTUFYCJYUMT-KRWDZBQOSA-N
MW423.64 g/mol
LogP6.13
Rot. Bonds10

About [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate (PubChem CID 7963086) has the molecular formula C22H33NO3S2 and a molecular weight of 423.64 g/mol. Its IUPAC name is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate.

Molecular Properties

Compound Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
PubChem CID7963086
Molecular FormulaC22H33NO3S2
Molecular Weight423.64 g/mol
Exact Mass423.19
IUPAC Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)CCCC[C@H]1CCSS1
InChIInChI=1S/C22H33NO3S2/c1-15(2)18-9-7-10-19(16(3)4)22(18)23-20(24)14-26-21(25)11-6-5-8-17-12-13-27-28-17/h7,9-10,15-17H,5-6,8,11-14H2,1-4H3,(H,23,24)/t17-/m0/s1
InChIKeyOGYBTUFYCJYUMT-KRWDZBQOSA-N
XLogP6.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.64
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7963161
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7762043
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate
CID 8580413
[2-oxo-2-(3-sulfamoylanilino)ethyl] 5-[(3R)-dithiolan-3-yl]pentanoate
CID 7963060
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7963019
[2-(2-cyanoanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7963195
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 5-[(3R)-dithiolan-3-yl]pentanoate
CID 7963223
methyl 3-[[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]acetyl]amino]-4-methylbenzoate
CID 7963062
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 7962575
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] propanoate
CID 7851212
2-hydroxypropyl 5-(dithiolan-3-yl)pentanoate
CID 168800404
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-cyclohexylacetate
CID 42968314

Frequently Asked Questions

What is the IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate?
The IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate (CID 7963086) is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate.
What is the SMILES notation for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate?
The canonical SMILES for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate is CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)CCCC[C@H]1CCSS1.
What is the InChIKey of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate?
The InChIKey is OGYBTUFYCJYUMT-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H33NO3S2/c1-15(2)18-9-7-10-19(16(3)4)22(18)23-20(24)14-26-21(25)11-6-5-8-17-12-13-27-28-17/h7,9-10,15-17H,5-6,8,11-14H2,1-4H3,(H,23,24)/t17-/m0/s1.
What are the key properties of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate?
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate has a molecular weight of 423.64 g/mol, XLogP of 6.13, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate is sourced from PubChem (CID 7963086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).