methyl 3-[[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]acetyl]amino]-4-methylbenzoate

C19H25NO5S2 — CID 7963062

IUPACmethyl 3-[[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)COC(=O)CCCC[C@@H]2CCSS2)c1
InChIInChI=1S/C19H25NO5S2/c1-13-7-8-14(19(23)24-2)11-16(13)20-17(21)12-25-18(22)6-4-3-5-15-9-10-26-27-15/h7-8,11,15H,3-6,9-10,12H2,1-2H3,(H,20,21)/t15-/m1/s1
InChIKeyOEGFXSJUDDSMFU-OAHLLOKOSA-N
MW411.55 g/mol
LogP3.98
Rot. Bonds9

About methyl 3-[[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]acetyl]amino]-4-methylbenzoate

methyl 3-[[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]acetyl]amino]-4-methylbenzoate (PubChem CID 7963062) has the molecular formula C19H25NO5S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is methyl 3-[[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]acetyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]acetyl]amino]-4-methylbenzoate
PubChem CID7963062
Molecular FormulaC19H25NO5S2
Molecular Weight411.55 g/mol
Exact Mass411.12
IUPAC Namemethyl 3-[[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)COC(=O)CCCC[C@@H]2CCSS2)c1
InChIInChI=1S/C19H25NO5S2/c1-13-7-8-14(19(23)24-2)11-16(13)20-17(21)12-25-18(22)6-4-3-5-15-9-10-26-27-15/h7-8,11,15H,3-6,9-10,12H2,1-2H3,(H,20,21)/t15-/m1/s1
InChIKeyOEGFXSJUDDSMFU-OAHLLOKOSA-N
XLogP3.98
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]acetyl]amino]-4-methylbenzoate with MolForge

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Related Compounds

[2-(2-chloro-4-methylanilino)-2-oxoethyl] 5-[(3R)-dithiolan-3-yl]pentanoate
CID 7963223
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7963019
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7762043
methyl 4-methyl-3-[[2-(4-methylpentanoyloxy)acetyl]amino]benzoate
CID 7848077
methyl 3-[[2-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate
CID 9065797
methyl 3-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4-methylbenzoate
CID 7932212
[2-oxo-2-(3-sulfamoylanilino)ethyl] 5-[(3R)-dithiolan-3-yl]pentanoate
CID 7963060
methyl 4-methyl-3-[[2-(3-thiophen-3-ylpropanoyloxy)acetyl]amino]benzoate
CID 8654333
methyl 3-[[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate
CID 8736115
methyl 3-[[2-[4-(1,3-benzothiazol-2-yl)butanoyloxy]acetyl]amino]-4-methylbenzoate
CID 55320459
methyl 3-[[2-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate
CID 7906677
methyl 3-[[2-[2-(3,4-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]-4-methylbenzoate
CID 7352550

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]acetyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]acetyl]amino]-4-methylbenzoate (CID 7963062) is methyl 3-[[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]acetyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]acetyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]acetyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)COC(=O)CCCC[C@@H]2CCSS2)c1.
What is the InChIKey of methyl 3-[[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]acetyl]amino]-4-methylbenzoate?
The InChIKey is OEGFXSJUDDSMFU-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H25NO5S2/c1-13-7-8-14(19(23)24-2)11-16(13)20-17(21)12-25-18(22)6-4-3-5-15-9-10-26-27-15/h7-8,11,15H,3-6,9-10,12H2,1-2H3,(H,20,21)/t15-/m1/s1.
What are the key properties of methyl 3-[[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]acetyl]amino]-4-methylbenzoate?
methyl 3-[[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]acetyl]amino]-4-methylbenzoate has a molecular weight of 411.55 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]acetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 7963062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).