2-(1,1-dioxothian-4-yl)-2-(2-methylpentylamino)acetic acid

C13H25NO4S — CID 58143377

IUPAC2-(1,1-dioxothian-4-yl)-2-(2-methylpentylamino)acetic acid
SMILESCCCC(C)CNC(C(=O)O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C13H25NO4S/c1-3-4-10(2)9-14-12(13(15)16)11-5-7-19(17,18)8-6-11/h10-12,14H,3-9H2,1-2H3,(H,15,16)
InChIKeyFHGCPIGPQAEWAW-UHFFFAOYSA-N
MW291.41 g/mol
LogP1.29
Rot. Bonds7

About 2-(1,1-dioxothian-4-yl)-2-(2-methylpentylamino)acetic acid

2-(1,1-dioxothian-4-yl)-2-(2-methylpentylamino)acetic acid (PubChem CID 58143377) has the molecular formula C13H25NO4S and a molecular weight of 291.41 g/mol. Its IUPAC name is 2-(1,1-dioxothian-4-yl)-2-(2-methylpentylamino)acetic acid.

Molecular Properties

Compound Name2-(1,1-dioxothian-4-yl)-2-(2-methylpentylamino)acetic acid
PubChem CID58143377
Molecular FormulaC13H25NO4S
Molecular Weight291.41 g/mol
Exact Mass291.15
IUPAC Name2-(1,1-dioxothian-4-yl)-2-(2-methylpentylamino)acetic acid
SMILESCCCC(C)CNC(C(=O)O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C13H25NO4S/c1-3-4-10(2)9-14-12(13(15)16)11-5-7-19(17,18)8-6-11/h10-12,14H,3-9H2,1-2H3,(H,15,16)
InChIKeyFHGCPIGPQAEWAW-UHFFFAOYSA-N
XLogP1.29
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-4-yl)-2-(2-methylpentylamino)acetic acid?
The IUPAC name of 2-(1,1-dioxothian-4-yl)-2-(2-methylpentylamino)acetic acid (CID 58143377) is 2-(1,1-dioxothian-4-yl)-2-(2-methylpentylamino)acetic acid.
What is the SMILES notation for 2-(1,1-dioxothian-4-yl)-2-(2-methylpentylamino)acetic acid?
The canonical SMILES for 2-(1,1-dioxothian-4-yl)-2-(2-methylpentylamino)acetic acid is CCCC(C)CNC(C(=O)O)C1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxothian-4-yl)-2-(2-methylpentylamino)acetic acid?
The InChIKey is FHGCPIGPQAEWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4S/c1-3-4-10(2)9-14-12(13(15)16)11-5-7-19(17,18)8-6-11/h10-12,14H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 2-(1,1-dioxothian-4-yl)-2-(2-methylpentylamino)acetic acid?
2-(1,1-dioxothian-4-yl)-2-(2-methylpentylamino)acetic acid has a molecular weight of 291.41 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-4-yl)-2-(2-methylpentylamino)acetic acid is sourced from PubChem (CID 58143377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).