[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate

C19H25NO4S2 — CID 8883461

IUPAC[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
SMILESCC(=O)c1ccccc1NC(=O)[C@@H](C)OC(=O)CCCC[C@H]1CCSS1
InChIInChI=1S/C19H25NO4S2/c1-13(21)16-8-4-5-9-17(16)20-19(23)14(2)24-18(22)10-6-3-7-15-11-12-25-26-15/h4-5,8-9,14-15H,3,6-7,10-12H2,1-2H3,(H,20,23)/t14-,15+/m1/s1
InChIKeyYPASKVJCHFCBMD-CABCVRRESA-N
MW395.55 g/mol
LogP4.47
Rot. Bonds9

About [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate

[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate (PubChem CID 8883461) has the molecular formula C19H25NO4S2 and a molecular weight of 395.55 g/mol. Its IUPAC name is [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate.

Molecular Properties

Compound Name[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
PubChem CID8883461
Molecular FormulaC19H25NO4S2
Molecular Weight395.55 g/mol
Exact Mass395.12
IUPAC Name[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
SMILESCC(=O)c1ccccc1NC(=O)[C@@H](C)OC(=O)CCCC[C@H]1CCSS1
InChIInChI=1S/C19H25NO4S2/c1-13(21)16-8-4-5-9-17(16)20-19(23)14(2)24-18(22)10-6-3-7-15-11-12-25-26-15/h4-5,8-9,14-15H,3,6-7,10-12H2,1-2H3,(H,20,23)/t14-,15+/m1/s1
InChIKeyYPASKVJCHFCBMD-CABCVRRESA-N
XLogP4.47
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 8882863
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate
CID 7963134
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 8883480
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7963109
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 11924666
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 8569468
4-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]-4-oxobutanoic acid
CID 170171605
[1-(2-acetylanilino)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate
CID 46622593
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate
CID 8886418
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 8948112
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7963086
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8736036

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate?
The IUPAC name of [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate (CID 8883461) is [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate.
What is the SMILES notation for [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate?
The canonical SMILES for [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate is CC(=O)c1ccccc1NC(=O)[C@@H](C)OC(=O)CCCC[C@H]1CCSS1.
What is the InChIKey of [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate?
The InChIKey is YPASKVJCHFCBMD-CABCVRRESA-N. The full InChI is InChI=1S/C19H25NO4S2/c1-13(21)16-8-4-5-9-17(16)20-19(23)14(2)24-18(22)10-6-3-7-15-11-12-25-26-15/h4-5,8-9,14-15H,3,6-7,10-12H2,1-2H3,(H,20,23)/t14-,15+/m1/s1.
What are the key properties of [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate?
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate has a molecular weight of 395.55 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate is sourced from PubChem (CID 8883461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).