(4S)-4-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate

C15H25N2O8S- — CID 18652020

IUPAC(4S)-4-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate
SMILESCC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@]1(C(=O)[O-])COS(=O)(=O)O1
InChIInChI=1S/C15H26N2O8S/c1-9(2)5-6-16-12(18)11(7-10(3)4)17-13(19)15(14(20)21)8-24-26(22,23)25-15/h9-11H,5-8H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/p-1/t11-,15-/m0/s1
InChIKeyCXKZEVKZHVISIX-NHYWBVRUSA-M
MW393.44 g/mol
LogP-1.54
Rot. Bonds9

About (4S)-4-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate

(4S)-4-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate (PubChem CID 18652020) has the molecular formula C15H25N2O8S- and a molecular weight of 393.44 g/mol. Its IUPAC name is (4S)-4-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate.

Molecular Properties

Compound Name(4S)-4-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate
PubChem CID18652020
Molecular FormulaC15H25N2O8S-
Molecular Weight393.44 g/mol
Exact Mass393.13
IUPAC Name(4S)-4-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate
SMILESCC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@]1(C(=O)[O-])COS(=O)(=O)O1
InChIInChI=1S/C15H26N2O8S/c1-9(2)5-6-16-12(18)11(7-10(3)4)17-13(19)15(14(20)21)8-24-26(22,23)25-15/h9-11H,5-8H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/p-1/t11-,15-/m0/s1
InChIKeyCXKZEVKZHVISIX-NHYWBVRUSA-M
XLogP-1.54
TPSA150.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 5-1.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 (4S)-4-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate?
The IUPAC name of (4S)-4-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate (CID 18652020) is (4S)-4-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate.
What is the SMILES notation for (4S)-4-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate?
The canonical SMILES for (4S)-4-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate is CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@]1(C(=O)[O-])COS(=O)(=O)O1.
What is the InChIKey of (4S)-4-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate?
The InChIKey is CXKZEVKZHVISIX-NHYWBVRUSA-M. The full InChI is InChI=1S/C15H26N2O8S/c1-9(2)5-6-16-12(18)11(7-10(3)4)17-13(19)15(14(20)21)8-24-26(22,23)25-15/h9-11H,5-8H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/p-1/t11-,15-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate?
(4S)-4-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate has a molecular weight of 393.44 g/mol, XLogP of -1.54, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate is sourced from PubChem (CID 18652020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).