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

C15H18N2O6S2 — CID 8665610

IUPAC[(2S)-1-(carbamoylamino)-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(=O)NC(N)=O
InChIInChI=1S/C15H18N2O6S2/c1-9(13(18)17-15(16)20)23-14(19)11-4-2-3-5-12(11)24-10-6-7-25(21,22)8-10/h2-5,9-10H,6-8H2,1H3,(H3,16,17,18,20)/t9-,10+/m0/s1
InChIKeyKZIWNVRJIPZXSV-VHSXEESVSA-N
MW386.45 g/mol
LogP0.71
Rot. Bonds5

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

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate (PubChem CID 8665610) has the molecular formula C15H18N2O6S2 and a molecular weight of 386.45 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
PubChem CID8665610
Molecular FormulaC15H18N2O6S2
Molecular Weight386.45 g/mol
Exact Mass386.06
IUPAC Name[(2S)-1-(carbamoylamino)-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(=O)NC(N)=O
InChIInChI=1S/C15H18N2O6S2/c1-9(13(18)17-15(16)20)23-14(19)11-4-2-3-5-12(11)24-10-6-7-25(21,22)8-10/h2-5,9-10H,6-8H2,1H3,(H3,16,17,18,20)/t9-,10+/m0/s1
InChIKeyKZIWNVRJIPZXSV-VHSXEESVSA-N
XLogP0.71
TPSA132.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665617
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 9385162
[(1S)-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 51923884
[(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
benzyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665350
cyanomethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665331
[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
2-phenylethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 51923856
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7797960

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate?
The IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate (CID 8665610) is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-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(=O)NC(N)=O.
What is the InChIKey of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate?
The InChIKey is KZIWNVRJIPZXSV-VHSXEESVSA-N. The full InChI is InChI=1S/C15H18N2O6S2/c1-9(13(18)17-15(16)20)23-14(19)11-4-2-3-5-12(11)24-10-6-7-25(21,22)8-10/h2-5,9-10H,6-8H2,1H3,(H3,16,17,18,20)/t9-,10+/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate?
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate has a molecular weight of 386.45 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate is sourced from PubChem (CID 8665610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).