(3S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]-6,10-dioxo-2-azaspiro[4.5]decane-3-carboxylic acid

C14H19NO5S — CID 22818888

IUPAC(3S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]-6,10-dioxo-2-azaspiro[4.5]decane-3-carboxylic acid
SMILESC[C@H](CS)C(=O)N1CC2(C[C@H]1C(=O)O)C(=O)CCCC2=O
InChIInChI=1S/C14H19NO5S/c1-8(6-21)12(18)15-7-14(5-9(15)13(19)20)10(16)3-2-4-11(14)17/h8-9,21H,2-7H2,1H3,(H,19,20)/t8-,9+/m1/s1
InChIKeyDJFZMACMGVBXGV-BDAKNGLRSA-N
MW313.38 g/mol
LogP0.55
Rot. Bonds3

About (3S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]-6,10-dioxo-2-azaspiro[4.5]decane-3-carboxylic acid

(3S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]-6,10-dioxo-2-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 22818888) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]-6,10-dioxo-2-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]-6,10-dioxo-2-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID22818888
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name(3S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]-6,10-dioxo-2-azaspiro[4.5]decane-3-carboxylic acid
SMILESC[C@H](CS)C(=O)N1CC2(C[C@H]1C(=O)O)C(=O)CCCC2=O
InChIInChI=1S/C14H19NO5S/c1-8(6-21)12(18)15-7-14(5-9(15)13(19)20)10(16)3-2-4-11(14)17/h8-9,21H,2-7H2,1H3,(H,19,20)/t8-,9+/m1/s1
InChIKeyDJFZMACMGVBXGV-BDAKNGLRSA-N
XLogP0.55
TPSA91.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]-6,10-dioxo-2-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]-6,10-dioxo-2-azaspiro[4.5]decane-3-carboxylic acid (CID 22818888) is (3S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]-6,10-dioxo-2-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]-6,10-dioxo-2-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]-6,10-dioxo-2-azaspiro[4.5]decane-3-carboxylic acid is C[C@H](CS)C(=O)N1CC2(C[C@H]1C(=O)O)C(=O)CCCC2=O.
What is the InChIKey of (3S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]-6,10-dioxo-2-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is DJFZMACMGVBXGV-BDAKNGLRSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-8(6-21)12(18)15-7-14(5-9(15)13(19)20)10(16)3-2-4-11(14)17/h8-9,21H,2-7H2,1H3,(H,19,20)/t8-,9+/m1/s1.
What are the key properties of (3S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]-6,10-dioxo-2-azaspiro[4.5]decane-3-carboxylic acid?
(3S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]-6,10-dioxo-2-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]-6,10-dioxo-2-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 22818888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).