(2S)-2-(2-butyl-1,1-dioxo-1,2,5-thiadiazinan-5-yl)propanoic acid

C10H20N2O4S — CID 58737727

IUPAC(2S)-2-(2-butyl-1,1-dioxo-1,2,5-thiadiazinan-5-yl)propanoic acid
SMILESCCCCN1CCN([C@@H](C)C(=O)O)CS1(=O)=O
InChIInChI=1S/C10H20N2O4S/c1-3-4-5-12-7-6-11(8-17(12,15)16)9(2)10(13)14/h9H,3-8H2,1-2H3,(H,13,14)/t9-/m0/s1
InChIKeyNMXKVIDCPBNWEK-VIFPVBQESA-N
MW264.35 g/mol
LogP0.16
Rot. Bonds5

About (2S)-2-(2-butyl-1,1-dioxo-1,2,5-thiadiazinan-5-yl)propanoic acid

(2S)-2-(2-butyl-1,1-dioxo-1,2,5-thiadiazinan-5-yl)propanoic acid (PubChem CID 58737727) has the molecular formula C10H20N2O4S and a molecular weight of 264.35 g/mol. Its IUPAC name is (2S)-2-(2-butyl-1,1-dioxo-1,2,5-thiadiazinan-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-butyl-1,1-dioxo-1,2,5-thiadiazinan-5-yl)propanoic acid
PubChem CID58737727
Molecular FormulaC10H20N2O4S
Molecular Weight264.35 g/mol
Exact Mass264.11
IUPAC Name(2S)-2-(2-butyl-1,1-dioxo-1,2,5-thiadiazinan-5-yl)propanoic acid
SMILESCCCCN1CCN([C@@H](C)C(=O)O)CS1(=O)=O
InChIInChI=1S/C10H20N2O4S/c1-3-4-5-12-7-6-11(8-17(12,15)16)9(2)10(13)14/h9H,3-8H2,1-2H3,(H,13,14)/t9-/m0/s1
InChIKeyNMXKVIDCPBNWEK-VIFPVBQESA-N
XLogP0.16
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-butyl-1,1-dioxo-1,2,5-thiadiazinan-5-yl)propanoic acid?
The IUPAC name of (2S)-2-(2-butyl-1,1-dioxo-1,2,5-thiadiazinan-5-yl)propanoic acid (CID 58737727) is (2S)-2-(2-butyl-1,1-dioxo-1,2,5-thiadiazinan-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(2-butyl-1,1-dioxo-1,2,5-thiadiazinan-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-(2-butyl-1,1-dioxo-1,2,5-thiadiazinan-5-yl)propanoic acid is CCCCN1CCN([C@@H](C)C(=O)O)CS1(=O)=O.
What is the InChIKey of (2S)-2-(2-butyl-1,1-dioxo-1,2,5-thiadiazinan-5-yl)propanoic acid?
The InChIKey is NMXKVIDCPBNWEK-VIFPVBQESA-N. The full InChI is InChI=1S/C10H20N2O4S/c1-3-4-5-12-7-6-11(8-17(12,15)16)9(2)10(13)14/h9H,3-8H2,1-2H3,(H,13,14)/t9-/m0/s1.
What are the key properties of (2S)-2-(2-butyl-1,1-dioxo-1,2,5-thiadiazinan-5-yl)propanoic acid?
(2S)-2-(2-butyl-1,1-dioxo-1,2,5-thiadiazinan-5-yl)propanoic acid has a molecular weight of 264.35 g/mol, XLogP of 0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-butyl-1,1-dioxo-1,2,5-thiadiazinan-5-yl)propanoic acid is sourced from PubChem (CID 58737727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).