[(3S)-oxolan-3-yl] (2S)-2,3-diamino-2-(heptan-4-ylsulfonylmethyl)-3-oxopropanoate

C15H28N2O6S — CID 69134996

IUPAC[(3S)-oxolan-3-yl] (2S)-2,3-diamino-2-(heptan-4-ylsulfonylmethyl)-3-oxopropanoate
SMILESCCCC(CCC)S(=O)(=O)C[C@](N)(C(N)=O)C(=O)O[C@H]1CCOC1
InChIInChI=1S/C15H28N2O6S/c1-3-5-12(6-4-2)24(20,21)10-15(17,13(16)18)14(19)23-11-7-8-22-9-11/h11-12H,3-10,17H2,1-2H3,(H2,16,18)/t11-,15-/m0/s1
InChIKeyLNCLXBRMVOTHOI-NHYWBVRUSA-N
MW364.46 g/mol
LogP-0.12
Rot. Bonds10

About [(3S)-oxolan-3-yl] (2S)-2,3-diamino-2-(heptan-4-ylsulfonylmethyl)-3-oxopropanoate

[(3S)-oxolan-3-yl] (2S)-2,3-diamino-2-(heptan-4-ylsulfonylmethyl)-3-oxopropanoate (PubChem CID 69134996) has the molecular formula C15H28N2O6S and a molecular weight of 364.46 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] (2S)-2,3-diamino-2-(heptan-4-ylsulfonylmethyl)-3-oxopropanoate.

Molecular Properties

Compound Name[(3S)-oxolan-3-yl] (2S)-2,3-diamino-2-(heptan-4-ylsulfonylmethyl)-3-oxopropanoate
PubChem CID69134996
Molecular FormulaC15H28N2O6S
Molecular Weight364.46 g/mol
Exact Mass364.17
IUPAC Name[(3S)-oxolan-3-yl] (2S)-2,3-diamino-2-(heptan-4-ylsulfonylmethyl)-3-oxopropanoate
SMILESCCCC(CCC)S(=O)(=O)C[C@](N)(C(N)=O)C(=O)O[C@H]1CCOC1
InChIInChI=1S/C15H28N2O6S/c1-3-5-12(6-4-2)24(20,21)10-15(17,13(16)18)14(19)23-11-7-8-22-9-11/h11-12H,3-10,17H2,1-2H3,(H2,16,18)/t11-,15-/m0/s1
InChIKeyLNCLXBRMVOTHOI-NHYWBVRUSA-N
XLogP-0.12
TPSA138.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-oxolan-3-yl] (2S)-2,3-diamino-2-(heptan-4-ylsulfonylmethyl)-3-oxopropanoate?
The IUPAC name of [(3S)-oxolan-3-yl] (2S)-2,3-diamino-2-(heptan-4-ylsulfonylmethyl)-3-oxopropanoate (CID 69134996) is [(3S)-oxolan-3-yl] (2S)-2,3-diamino-2-(heptan-4-ylsulfonylmethyl)-3-oxopropanoate.
What is the SMILES notation for [(3S)-oxolan-3-yl] (2S)-2,3-diamino-2-(heptan-4-ylsulfonylmethyl)-3-oxopropanoate?
The canonical SMILES for [(3S)-oxolan-3-yl] (2S)-2,3-diamino-2-(heptan-4-ylsulfonylmethyl)-3-oxopropanoate is CCCC(CCC)S(=O)(=O)C[C@](N)(C(N)=O)C(=O)O[C@H]1CCOC1.
What is the InChIKey of [(3S)-oxolan-3-yl] (2S)-2,3-diamino-2-(heptan-4-ylsulfonylmethyl)-3-oxopropanoate?
The InChIKey is LNCLXBRMVOTHOI-NHYWBVRUSA-N. The full InChI is InChI=1S/C15H28N2O6S/c1-3-5-12(6-4-2)24(20,21)10-15(17,13(16)18)14(19)23-11-7-8-22-9-11/h11-12H,3-10,17H2,1-2H3,(H2,16,18)/t11-,15-/m0/s1.
What are the key properties of [(3S)-oxolan-3-yl] (2S)-2,3-diamino-2-(heptan-4-ylsulfonylmethyl)-3-oxopropanoate?
[(3S)-oxolan-3-yl] (2S)-2,3-diamino-2-(heptan-4-ylsulfonylmethyl)-3-oxopropanoate has a molecular weight of 364.46 g/mol, XLogP of -0.12, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-oxolan-3-yl] (2S)-2,3-diamino-2-(heptan-4-ylsulfonylmethyl)-3-oxopropanoate is sourced from PubChem (CID 69134996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).