(4S,5S)-5-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate

C15H25N2O8S- — CID 18652004

IUPAC(4S,5S)-5-[[(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@H]1OS(=O)(=O)O[C@@H]1C(=O)[O-]
InChIInChI=1S/C15H26N2O8S/c1-8(2)5-6-16-13(18)10(7-9(3)4)17-14(19)11-12(15(20)21)25-26(22,23)24-11/h8-12H,5-7H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/p-1/t10-,11-,12-/m0/s1
InChIKeyYOUDACBMZOXFQT-SRVKXCTJSA-M
MW393.44 g/mol
LogP-1.54
Rot. Bonds9

About (4S,5S)-5-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate

(4S,5S)-5-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate (PubChem CID 18652004) has the molecular formula C15H25N2O8S- and a molecular weight of 393.44 g/mol. Its IUPAC name is (4S,5S)-5-[[(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,5S)-5-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate
PubChem CID18652004
Molecular FormulaC15H25N2O8S-
Molecular Weight393.44 g/mol
Exact Mass393.13
IUPAC Name(4S,5S)-5-[[(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@H]1OS(=O)(=O)O[C@@H]1C(=O)[O-]
InChIInChI=1S/C15H26N2O8S/c1-8(2)5-6-16-13(18)10(7-9(3)4)17-14(19)11-12(15(20)21)25-26(22,23)24-11/h8-12H,5-7H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/p-1/t10-,11-,12-/m0/s1
InChIKeyYOUDACBMZOXFQT-SRVKXCTJSA-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

Analyze (4S,5S)-5-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[[(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,5S)-5-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate (CID 18652004) is (4S,5S)-5-[[(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,5S)-5-[[(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,5S)-5-[[(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@H]1OS(=O)(=O)O[C@@H]1C(=O)[O-].
What is the InChIKey of (4S,5S)-5-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate?
The InChIKey is YOUDACBMZOXFQT-SRVKXCTJSA-M. The full InChI is InChI=1S/C15H26N2O8S/c1-8(2)5-6-16-13(18)10(7-9(3)4)17-14(19)11-12(15(20)21)25-26(22,23)24-11/h8-12H,5-7H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/p-1/t10-,11-,12-/m0/s1.
What are the key properties of (4S,5S)-5-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate?
(4S,5S)-5-[[(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,5S)-5-[[(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 18652004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).