[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate

C14H15Cl2NO5S — CID 8569644

IUPAC[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate
SMILESC[C@H](OC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H15Cl2NO5S/c1-8(13(18)17-10-4-5-23(20,21)7-10)22-14(19)9-2-3-11(15)12(16)6-9/h2-3,6,8,10H,4-5,7H2,1H3,(H,17,18)/t8-,10+/m0/s1
InChIKeyVVLBRAXOKPKQTK-WCBMZHEXSA-N
MW380.25 g/mol
LogP1.84
Rot. Bonds4

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

[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate (PubChem CID 8569644) has the molecular formula C14H15Cl2NO5S and a molecular weight of 380.25 g/mol. Its IUPAC name is [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate.

Molecular Properties

Compound Name[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate
PubChem CID8569644
Molecular FormulaC14H15Cl2NO5S
Molecular Weight380.25 g/mol
Exact Mass379.00
IUPAC Name[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate
SMILESC[C@H](OC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H15Cl2NO5S/c1-8(13(18)17-10-4-5-23(20,21)7-10)22-14(19)9-2-3-11(15)12(16)6-9/h2-3,6,8,10H,4-5,7H2,1H3,(H,17,18)/t8-,10+/m0/s1
InChIKeyVVLBRAXOKPKQTK-WCBMZHEXSA-N
XLogP1.84
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.25
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732487
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951457
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951461
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 8887072
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3,4-dichlorobenzoate
CID 9487944
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738386
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
CID 8999350
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 8740367
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
CID 8738208
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
CID 8738207
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7764915
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 27339753

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate?
The IUPAC name of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate (CID 8569644) is [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate.
What is the SMILES notation for [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate?
The canonical SMILES for [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate is C[C@H](OC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate?
The InChIKey is VVLBRAXOKPKQTK-WCBMZHEXSA-N. The full InChI is InChI=1S/C14H15Cl2NO5S/c1-8(13(18)17-10-4-5-23(20,21)7-10)22-14(19)9-2-3-11(15)12(16)6-9/h2-3,6,8,10H,4-5,7H2,1H3,(H,17,18)/t8-,10+/m0/s1.
What are the key properties of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate?
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate has a molecular weight of 380.25 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate is sourced from PubChem (CID 8569644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).