2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-methylpentanoic acid

C12H21NO5S — CID 43649111

IUPAC2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CC1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C12H21NO5S/c1-3-8(2)11(12(15)16)13-10(14)6-9-4-5-19(17,18)7-9/h8-9,11H,3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyBCQVYAKGSCDVMV-UHFFFAOYSA-N
MW291.37 g/mol
LogP0.43
Rot. Bonds6

About 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-methylpentanoic acid

2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-methylpentanoic acid (PubChem CID 43649111) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-methylpentanoic acid
PubChem CID43649111
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Name2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CC1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C12H21NO5S/c1-3-8(2)11(12(15)16)13-10(14)6-9-4-5-19(17,18)7-9/h8-9,11H,3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyBCQVYAKGSCDVMV-UHFFFAOYSA-N
XLogP0.43
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-N-propan-2-ylacetamide
CID 171049196
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methylpentanoic acid
CID 21179604
2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 79607263
2-(1,1-dioxothiolan-3-yl)-N-[(2R)-1-hydroxybutan-2-yl]acetamide
CID 103920095
(2S)-3-methyl-2-[[2-(thian-4-yl)acetyl]amino]pentanoic acid
CID 83145180
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 43649140
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-hydroxypropanoic acid
CID 21179606
2-(1,1-dioxothiolan-3-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]acetamide
CID 79252269
N-butan-2-yl-2-(1,1-dioxothian-3-yl)acetamide
CID 110848491
N-butan-2-yl-2-(1,1-dioxothian-4-yl)acetamide
CID 110848488
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-5-methoxypentanoic acid
CID 81076824
(2S)-2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 61153148

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-methylpentanoic acid (CID 43649111) is 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)CC1CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-methylpentanoic acid?
The InChIKey is BCQVYAKGSCDVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5S/c1-3-8(2)11(12(15)16)13-10(14)6-9-4-5-19(17,18)7-9/h8-9,11H,3-7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-methylpentanoic acid?
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-methylpentanoic acid has a molecular weight of 291.37 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 43649111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).