2-[(1,1-dioxothiolan-3-yl)amino]-4-methylpentanoic acid

C10H19NO4S — CID 2772258

IUPAC2-[(1,1-dioxothiolan-3-yl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C10H19NO4S/c1-7(2)5-9(10(12)13)11-8-3-4-16(14,15)6-8/h7-9,11H,3-6H2,1-2H3,(H,12,13)
InChIKeyTVGAJMRKHDUNPB-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.26
Rot. Bonds5

About 2-[(1,1-dioxothiolan-3-yl)amino]-4-methylpentanoic acid

2-[(1,1-dioxothiolan-3-yl)amino]-4-methylpentanoic acid (PubChem CID 2772258) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)amino]-4-methylpentanoic acid
PubChem CID2772258
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name2-[(1,1-dioxothiolan-3-yl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C10H19NO4S/c1-7(2)5-9(10(12)13)11-8-3-4-16(14,15)6-8/h7-9,11H,3-6H2,1-2H3,(H,12,13)
InChIKeyTVGAJMRKHDUNPB-UHFFFAOYSA-N
XLogP0.26
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-((1,1-Dioxidotetrahydrothiophen-3-yl)amino)hexanoic acid
CID 3098778
2-[(1,1-Dioxothiolan-3-yl)amino]pentanoic acid
CID 2772252
2-[(1,1-Dioxothiolan-3-yl)amino]butanoic acid
CID 2772248
2-(1,1-Dioxo-1lambda6-thiolan-3-yl)-2-(2,2,2-trifluoroacetamido)acetic acid
CID 165931131
2-[(1,1-Dioxothiolan-3-yl)amino]-4-methylpentanoate
CID 3744405
2-[(1,1-Dioxothiolan-3-yl)amino]-3-methylbutanoic acid
CID 2857846
4-(3-Methylbutylsulfanyl)pyrrolidine-2-carboxylic acid
CID 18446353
2-[(1-Carboxy-3-methylsulfanylpropyl)amino]-4-methylpentanoic acid
CID 20596002
(+/-)-N-[3-(acetylthio)-2-methyl-1-oxopropyl]-L-leucine
CID 22859209
2-(1,1-Dioxothian-4-yl)-2-(2-methylpentylamino)acetic acid
CID 58143377
(2S)-3-methyl-2-(3-sulfopropylamino)pentanoic acid
CID 58931838
2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-methylpentanoic acid
CID 59100986

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)amino]-4-methylpentanoic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)amino]-4-methylpentanoic acid (CID 2772258) is 2-[(1,1-dioxothiolan-3-yl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)amino]-4-methylpentanoic acid is CC(C)CC(NC1CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)amino]-4-methylpentanoic acid?
The InChIKey is TVGAJMRKHDUNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-7(2)5-9(10(12)13)11-8-3-4-16(14,15)6-8/h7-9,11H,3-6H2,1-2H3,(H,12,13).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)amino]-4-methylpentanoic acid?
2-[(1,1-dioxothiolan-3-yl)amino]-4-methylpentanoic acid has a molecular weight of 249.33 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 2772258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).