methyl (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]-propanoylamino]propanoate

C11H19NO5S — CID 39884728

IUPACmethyl (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]-propanoylamino]propanoate
SMILESCCC(=O)N([C@@H]1CCS(=O)(=O)C1)[C@@H](C)C(=O)OC
InChIInChI=1S/C11H19NO5S/c1-4-10(13)12(8(2)11(14)17-3)9-5-6-18(15,16)7-9/h8-9H,4-7H2,1-3H3/t8-,9+/m0/s1
InChIKeyUOWWAJABQNNKGE-DTWKUNHWSA-N
MW277.34 g/mol
LogP-0.03
Rot. Bonds4

About methyl (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]-propanoylamino]propanoate

methyl (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]-propanoylamino]propanoate (PubChem CID 39884728) has the molecular formula C11H19NO5S and a molecular weight of 277.34 g/mol. Its IUPAC name is methyl (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]-propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]-propanoylamino]propanoate
PubChem CID39884728
Molecular FormulaC11H19NO5S
Molecular Weight277.34 g/mol
Exact Mass277.10
IUPAC Namemethyl (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]-propanoylamino]propanoate
SMILESCCC(=O)N([C@@H]1CCS(=O)(=O)C1)[C@@H](C)C(=O)OC
InChIInChI=1S/C11H19NO5S/c1-4-10(13)12(8(2)11(14)17-3)9-5-6-18(15,16)7-9/h8-9H,4-7H2,1-3H3/t8-,9+/m0/s1
InChIKeyUOWWAJABQNNKGE-DTWKUNHWSA-N
XLogP-0.03
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate
CID 39884610
methyl (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]-[2-(2-methoxyphenyl)acetyl]amino]propanoate
CID 39884743
methyl (2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]-[2-(3-methylphenyl)acetyl]amino]propanoate
CID 39884701
2-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoic acid
CID 20986140
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7291333
2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 20985922
N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)propanamide
CID 60743082
2-[2-aminopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61161627
methyl 2-[(1,1-dioxothiolan-3-yl)-(3-methylbutanoyl)amino]acetate
CID 43839665
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
4-O-[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 4833026
ethyl N-(dimethylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]carbamate
CID 99976652

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]-propanoylamino]propanoate?
The IUPAC name of methyl (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]-propanoylamino]propanoate (CID 39884728) is methyl (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]-propanoylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]-propanoylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]-propanoylamino]propanoate is CCC(=O)N([C@@H]1CCS(=O)(=O)C1)[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]-propanoylamino]propanoate?
The InChIKey is UOWWAJABQNNKGE-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H19NO5S/c1-4-10(13)12(8(2)11(14)17-3)9-5-6-18(15,16)7-9/h8-9H,4-7H2,1-3H3/t8-,9+/m0/s1.
What are the key properties of methyl (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]-propanoylamino]propanoate?
methyl (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]-propanoylamino]propanoate has a molecular weight of 277.34 g/mol, XLogP of -0.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]-propanoylamino]propanoate is sourced from PubChem (CID 39884728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).