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

C17H22ClNO3S2 — CID 8882863

IUPAC[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
SMILESC[C@@H](OC(=O)CCCC[C@H]1CCSS1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C17H22ClNO3S2/c1-12(17(21)19-15-8-4-3-7-14(15)18)22-16(20)9-5-2-6-13-10-11-23-24-13/h3-4,7-8,12-13H,2,5-6,9-11H2,1H3,(H,19,21)/t12-,13+/m1/s1
InChIKeyUHBYAYCJWKBJJL-OLZOCXBDSA-N
MW387.95 g/mol
LogP4.92
Rot. Bonds8

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

[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate (PubChem CID 8882863) has the molecular formula C17H22ClNO3S2 and a molecular weight of 387.95 g/mol. Its IUPAC name is [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate.

Molecular Properties

Compound Name[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
PubChem CID8882863
Molecular FormulaC17H22ClNO3S2
Molecular Weight387.95 g/mol
Exact Mass387.07
IUPAC Name[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
SMILESC[C@@H](OC(=O)CCCC[C@H]1CCSS1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C17H22ClNO3S2/c1-12(17(21)19-15-8-4-3-7-14(15)18)22-16(20)9-5-2-6-13-10-11-23-24-13/h3-4,7-8,12-13H,2,5-6,9-11H2,1H3,(H,19,21)/t12-,13+/m1/s1
InChIKeyUHBYAYCJWKBJJL-OLZOCXBDSA-N
XLogP4.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.95
LogP ≤ 54.92
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

[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 8883461
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 8883150
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate
CID 7963134
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7963109
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7963161
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 7729394
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 8999464
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 55417653
4-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]-4-oxobutanoic acid
CID 170171605
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 9061243
[1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 46618622
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
CID 55999257

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate?
The IUPAC name of [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate (CID 8882863) is [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate.
What is the SMILES notation for [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate?
The canonical SMILES for [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate is C[C@@H](OC(=O)CCCC[C@H]1CCSS1)C(=O)Nc1ccccc1Cl.
What is the InChIKey of [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate?
The InChIKey is UHBYAYCJWKBJJL-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H22ClNO3S2/c1-12(17(21)19-15-8-4-3-7-14(15)18)22-16(20)9-5-2-6-13-10-11-23-24-13/h3-4,7-8,12-13H,2,5-6,9-11H2,1H3,(H,19,21)/t12-,13+/m1/s1.
What are the key properties of [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate?
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate has a molecular weight of 387.95 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate is sourced from PubChem (CID 8882863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).