methyl 3-[[(3S)-1,1-dioxothiolan-3-yl]-(3-methylbutanoyl)amino]propanoate

C13H23NO5S — CID 39884809

IUPACmethyl 3-[[(3S)-1,1-dioxothiolan-3-yl]-(3-methylbutanoyl)amino]propanoate
SMILESCOC(=O)CCN(C(=O)CC(C)C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H23NO5S/c1-10(2)8-12(15)14(6-4-13(16)19-3)11-5-7-20(17,18)9-11/h10-11H,4-9H2,1-3H3/t11-/m0/s1
InChIKeyNGROPYCKYTUITC-NSHDSACASA-N
MW305.40 g/mol
LogP0.61
Rot. Bonds6

About methyl 3-[[(3S)-1,1-dioxothiolan-3-yl]-(3-methylbutanoyl)amino]propanoate

methyl 3-[[(3S)-1,1-dioxothiolan-3-yl]-(3-methylbutanoyl)amino]propanoate (PubChem CID 39884809) has the molecular formula C13H23NO5S and a molecular weight of 305.40 g/mol. Its IUPAC name is methyl 3-[[(3S)-1,1-dioxothiolan-3-yl]-(3-methylbutanoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(3S)-1,1-dioxothiolan-3-yl]-(3-methylbutanoyl)amino]propanoate
PubChem CID39884809
Molecular FormulaC13H23NO5S
Molecular Weight305.40 g/mol
Exact Mass305.13
IUPAC Namemethyl 3-[[(3S)-1,1-dioxothiolan-3-yl]-(3-methylbutanoyl)amino]propanoate
SMILESCOC(=O)CCN(C(=O)CC(C)C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H23NO5S/c1-10(2)8-12(15)14(6-4-13(16)19-3)11-5-7-20(17,18)9-11/h10-11H,4-9H2,1-3H3/t11-/m0/s1
InChIKeyNGROPYCKYTUITC-NSHDSACASA-N
XLogP0.61
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3S)-1,1-dioxothiolan-3-yl]-(3-methylbutanoyl)amino]propanoate?
The IUPAC name of methyl 3-[[(3S)-1,1-dioxothiolan-3-yl]-(3-methylbutanoyl)amino]propanoate (CID 39884809) is methyl 3-[[(3S)-1,1-dioxothiolan-3-yl]-(3-methylbutanoyl)amino]propanoate.
What is the SMILES notation for methyl 3-[[(3S)-1,1-dioxothiolan-3-yl]-(3-methylbutanoyl)amino]propanoate?
The canonical SMILES for methyl 3-[[(3S)-1,1-dioxothiolan-3-yl]-(3-methylbutanoyl)amino]propanoate is COC(=O)CCN(C(=O)CC(C)C)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of methyl 3-[[(3S)-1,1-dioxothiolan-3-yl]-(3-methylbutanoyl)amino]propanoate?
The InChIKey is NGROPYCKYTUITC-NSHDSACASA-N. The full InChI is InChI=1S/C13H23NO5S/c1-10(2)8-12(15)14(6-4-13(16)19-3)11-5-7-20(17,18)9-11/h10-11H,4-9H2,1-3H3/t11-/m0/s1.
What are the key properties of methyl 3-[[(3S)-1,1-dioxothiolan-3-yl]-(3-methylbutanoyl)amino]propanoate?
methyl 3-[[(3S)-1,1-dioxothiolan-3-yl]-(3-methylbutanoyl)amino]propanoate has a molecular weight of 305.40 g/mol, XLogP of 0.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3S)-1,1-dioxothiolan-3-yl]-(3-methylbutanoyl)amino]propanoate is sourced from PubChem (CID 39884809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).