[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate

C15H23N3O5S2 — CID 26008567

IUPAC[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
SMILESCCN(C(=O)[C@@H](C)OC(=O)c1c(C)nsc1NC)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H23N3O5S2/c1-5-18(11-6-7-25(21,22)8-11)14(19)10(3)23-15(20)12-9(2)17-24-13(12)16-4/h10-11,16H,5-8H2,1-4H3/t10-,11+/m1/s1
InChIKeyDNMMUBRARYRIPK-MNOVXSKESA-N
MW389.50 g/mol
LogP1.07
Rot. Bonds6

About [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate

[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate (PubChem CID 26008567) has the molecular formula C15H23N3O5S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
PubChem CID26008567
Molecular FormulaC15H23N3O5S2
Molecular Weight389.50 g/mol
Exact Mass389.11
IUPAC Name[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
SMILESCCN(C(=O)[C@@H](C)OC(=O)c1c(C)nsc1NC)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H23N3O5S2/c1-5-18(11-6-7-25(21,22)8-11)14(19)10(3)23-15(20)12-9(2)17-24-13(12)16-4/h10-11,16H,5-8H2,1-4H3/t10-,11+/m1/s1
InChIKeyDNMMUBRARYRIPK-MNOVXSKESA-N
XLogP1.07
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate with MolForge

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Related Compounds

[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959176
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 26766799
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 46619649
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 26006717
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 25354455
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 26761487
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8735854
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8985007
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 26006111
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 55424566
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 25327574
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732676

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
The IUPAC name of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate (CID 26008567) is [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate.
What is the SMILES notation for [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
The canonical SMILES for [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate is CCN(C(=O)[C@@H](C)OC(=O)c1c(C)nsc1NC)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
The InChIKey is DNMMUBRARYRIPK-MNOVXSKESA-N. The full InChI is InChI=1S/C15H23N3O5S2/c1-5-18(11-6-7-25(21,22)8-11)14(19)10(3)23-15(20)12-9(2)17-24-13(12)16-4/h10-11,16H,5-8H2,1-4H3/t10-,11+/m1/s1.
What are the key properties of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 26008567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).