[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate

C16H20ClNO5S2 — CID 8941682

IUPAC[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate
SMILESC[C@@H](OC(=O)[C@@H](C)Sc1ccc(Cl)cc1)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H20ClNO5S2/c1-10(15(19)18-13-7-8-25(21,22)9-13)23-16(20)11(2)24-14-5-3-12(17)4-6-14/h3-6,10-11,13H,7-9H2,1-2H3,(H,18,19)/t10-,11-,13-/m1/s1
InChIKeyURHANWRIMSQULY-NQBHXWOUSA-N
MW405.93 g/mol
LogP2.06
Rot. Bonds6

About [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate

[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate (PubChem CID 8941682) has the molecular formula C16H20ClNO5S2 and a molecular weight of 405.93 g/mol. Its IUPAC name is [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate
PubChem CID8941682
Molecular FormulaC16H20ClNO5S2
Molecular Weight405.93 g/mol
Exact Mass405.05
IUPAC Name[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate
SMILESC[C@@H](OC(=O)[C@@H](C)Sc1ccc(Cl)cc1)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H20ClNO5S2/c1-10(15(19)18-13-7-8-25(21,22)9-13)23-16(20)11(2)24-14-5-3-12(17)4-6-14/h3-6,10-11,13H,7-9H2,1-2H3,(H,18,19)/t10-,11-,13-/m1/s1
InChIKeyURHANWRIMSQULY-NQBHXWOUSA-N
XLogP2.06
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

2-(4-chlorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide
CID 51073679
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738386
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 8569644
(2R)-2-(4-chlorophenyl)sulfanyl-N-cyclopropylpropanamide
CID 883001
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate
CID 8979821
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8564740
(2R)-2-(3-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 27015562
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate
CID 8737842
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 124721425
2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 46581771
[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] (2R)-2-(4-nitrophenyl)sulfanylpropanoate
CID 29328450
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 8977380

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate?
The IUPAC name of [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate (CID 8941682) is [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate is C[C@@H](OC(=O)[C@@H](C)Sc1ccc(Cl)cc1)C(=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate?
The InChIKey is URHANWRIMSQULY-NQBHXWOUSA-N. The full InChI is InChI=1S/C16H20ClNO5S2/c1-10(15(19)18-13-7-8-25(21,22)9-13)23-16(20)11(2)24-14-5-3-12(17)4-6-14/h3-6,10-11,13H,7-9H2,1-2H3,(H,18,19)/t10-,11-,13-/m1/s1.
What are the key properties of [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate?
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate has a molecular weight of 405.93 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 8941682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).