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

C17H29N2O7S- — CID 86746871

IUPAC(4S,5S)-4-ethyl-5-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]-2-oxo-1,3,2-dioxathiolane-4-carboxylate
SMILESCC[C@]1(C(=O)[O-])OS(=O)O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C
InChIInChI=1S/C17H30N2O7S/c1-6-17(16(22)23)13(25-27(24)26-17)15(21)19-12(9-11(4)5)14(20)18-8-7-10(2)3/h10-13H,6-9H2,1-5H3,(H,18,20)(H,19,21)(H,22,23)/p-1/t12-,13+,17-,27?/m0/s1
InChIKeyKGCVZCOMSBSSGH-LPHSCNLVSA-M
MW405.49 g/mol
LogP-0.43
Rot. Bonds10

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

(4S,5S)-4-ethyl-5-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]-2-oxo-1,3,2-dioxathiolane-4-carboxylate (PubChem CID 86746871) has the molecular formula C17H29N2O7S- and a molecular weight of 405.49 g/mol. Its IUPAC name is (4S,5S)-4-ethyl-5-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]-2-oxo-1,3,2-dioxathiolane-4-carboxylate.

Molecular Properties

Compound Name(4S,5S)-4-ethyl-5-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]-2-oxo-1,3,2-dioxathiolane-4-carboxylate
PubChem CID86746871
Molecular FormulaC17H29N2O7S-
Molecular Weight405.49 g/mol
Exact Mass405.17
IUPAC Name(4S,5S)-4-ethyl-5-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]-2-oxo-1,3,2-dioxathiolane-4-carboxylate
SMILESCC[C@]1(C(=O)[O-])OS(=O)O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C
InChIInChI=1S/C17H30N2O7S/c1-6-17(16(22)23)13(25-27(24)26-17)15(21)19-12(9-11(4)5)14(20)18-8-7-10(2)3/h10-13H,6-9H2,1-5H3,(H,18,20)(H,19,21)(H,22,23)/p-1/t12-,13+,17-,27?/m0/s1
InChIKeyKGCVZCOMSBSSGH-LPHSCNLVSA-M
XLogP-0.43
TPSA133.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-ethyl-5-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]-2-oxo-1,3,2-dioxathiolane-4-carboxylate?
The IUPAC name of (4S,5S)-4-ethyl-5-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]-2-oxo-1,3,2-dioxathiolane-4-carboxylate (CID 86746871) is (4S,5S)-4-ethyl-5-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]-2-oxo-1,3,2-dioxathiolane-4-carboxylate.
What is the SMILES notation for (4S,5S)-4-ethyl-5-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]-2-oxo-1,3,2-dioxathiolane-4-carboxylate?
The canonical SMILES for (4S,5S)-4-ethyl-5-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]-2-oxo-1,3,2-dioxathiolane-4-carboxylate is CC[C@]1(C(=O)[O-])OS(=O)O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C.
What is the InChIKey of (4S,5S)-4-ethyl-5-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]-2-oxo-1,3,2-dioxathiolane-4-carboxylate?
The InChIKey is KGCVZCOMSBSSGH-LPHSCNLVSA-M. The full InChI is InChI=1S/C17H30N2O7S/c1-6-17(16(22)23)13(25-27(24)26-17)15(21)19-12(9-11(4)5)14(20)18-8-7-10(2)3/h10-13H,6-9H2,1-5H3,(H,18,20)(H,19,21)(H,22,23)/p-1/t12-,13+,17-,27?/m0/s1.
What are the key properties of (4S,5S)-4-ethyl-5-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]-2-oxo-1,3,2-dioxathiolane-4-carboxylate?
(4S,5S)-4-ethyl-5-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]-2-oxo-1,3,2-dioxathiolane-4-carboxylate has a molecular weight of 405.49 g/mol, XLogP of -0.43, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-ethyl-5-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]-2-oxo-1,3,2-dioxathiolane-4-carboxylate is sourced from PubChem (CID 86746871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).