[(2S)-1-amino-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate

C14H17NO5S2 — CID 8665617

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
SMILESC[C@H](OC(=O)c1ccccc1S[C@@H]1CCS(=O)(=O)C1)C(N)=O
InChIInChI=1S/C14H17NO5S2/c1-9(13(15)16)20-14(17)11-4-2-3-5-12(11)21-10-6-7-22(18,19)8-10/h2-5,9-10H,6-8H2,1H3,(H2,15,16)/t9-,10+/m0/s1
InChIKeyRVRYFKPYCPDWIV-VHSXEESVSA-N
MW343.43 g/mol
LogP1.00
Rot. Bonds5

About [(2S)-1-amino-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate

[(2S)-1-amino-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate (PubChem CID 8665617) has the molecular formula C14H17NO5S2 and a molecular weight of 343.43 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
PubChem CID8665617
Molecular FormulaC14H17NO5S2
Molecular Weight343.43 g/mol
Exact Mass343.05
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
SMILESC[C@H](OC(=O)c1ccccc1S[C@@H]1CCS(=O)(=O)C1)C(N)=O
InChIInChI=1S/C14H17NO5S2/c1-9(13(15)16)20-14(17)11-4-2-3-5-12(11)21-10-6-7-22(18,19)8-10/h2-5,9-10H,6-8H2,1H3,(H2,15,16)/t9-,10+/m0/s1
InChIKeyRVRYFKPYCPDWIV-VHSXEESVSA-N
XLogP1.00
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-amino-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate with MolForge

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Related Compounds

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665610
[(1S)-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 51923884
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 9385162
benzyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665350
cyanomethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665331
2-phenylethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 51923856
[2-(cyclopropylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665412
naphthalen-1-ylmethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665444
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665688
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8959430
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8959431
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665513

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate (CID 8665617) is [(2S)-1-amino-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate is C[C@H](OC(=O)c1ccccc1S[C@@H]1CCS(=O)(=O)C1)C(N)=O.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate?
The InChIKey is RVRYFKPYCPDWIV-VHSXEESVSA-N. The full InChI is InChI=1S/C14H17NO5S2/c1-9(13(15)16)20-14(17)11-4-2-3-5-12(11)21-10-6-7-22(18,19)8-10/h2-5,9-10H,6-8H2,1H3,(H2,15,16)/t9-,10+/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate?
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate has a molecular weight of 343.43 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate is sourced from PubChem (CID 8665617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).