(4S)-3-[(3R)-4-(2-ethyl-1,3-dioxolan-2-yl)-3-hydroxy-4-methyl-2-methylsulfanylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C18H31NO6S — CID 11234664

IUPAC(4S)-3-[(3R)-4-(2-ethyl-1,3-dioxolan-2-yl)-3-hydroxy-4-methyl-2-methylsulfanylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCCC1(C(C)(C)[C@@H](O)C(SC)C(=O)N2C(=O)OC[C@@H]2C(C)C)OCCO1
InChIInChI=1S/C18H31NO6S/c1-7-18(24-8-9-25-18)17(4,5)14(20)13(26-6)15(21)19-12(11(2)3)10-23-16(19)22/h11-14,20H,7-10H2,1-6H3/t12-,13?,14+/m1/s1
InChIKeyUXLLQMAPFLFYHX-YIOYIWSBSA-N
MW389.51 g/mol
LogP2.26
Rot. Bonds7

About (4S)-3-[(3R)-4-(2-ethyl-1,3-dioxolan-2-yl)-3-hydroxy-4-methyl-2-methylsulfanylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(3R)-4-(2-ethyl-1,3-dioxolan-2-yl)-3-hydroxy-4-methyl-2-methylsulfanylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 11234664) has the molecular formula C18H31NO6S and a molecular weight of 389.51 g/mol. Its IUPAC name is (4S)-3-[(3R)-4-(2-ethyl-1,3-dioxolan-2-yl)-3-hydroxy-4-methyl-2-methylsulfanylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(3R)-4-(2-ethyl-1,3-dioxolan-2-yl)-3-hydroxy-4-methyl-2-methylsulfanylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID11234664
Molecular FormulaC18H31NO6S
Molecular Weight389.51 g/mol
Exact Mass389.19
IUPAC Name(4S)-3-[(3R)-4-(2-ethyl-1,3-dioxolan-2-yl)-3-hydroxy-4-methyl-2-methylsulfanylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCCC1(C(C)(C)[C@@H](O)C(SC)C(=O)N2C(=O)OC[C@@H]2C(C)C)OCCO1
InChIInChI=1S/C18H31NO6S/c1-7-18(24-8-9-25-18)17(4,5)14(20)13(26-6)15(21)19-12(11(2)3)10-23-16(19)22/h11-14,20H,7-10H2,1-6H3/t12-,13?,14+/m1/s1
InChIKeyUXLLQMAPFLFYHX-YIOYIWSBSA-N
XLogP2.26
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.51
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S)-3-[(3R)-4-(2-ethyl-1,3-dioxolan-2-yl)-3-hydroxy-4-methyl-2-methylsulfanylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(3R)-4-(2-ethyl-1,3-dioxolan-2-yl)-3-hydroxy-4-methyl-2-methylsulfanylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(3R)-4-(2-ethyl-1,3-dioxolan-2-yl)-3-hydroxy-4-methyl-2-methylsulfanylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 11234664) is (4S)-3-[(3R)-4-(2-ethyl-1,3-dioxolan-2-yl)-3-hydroxy-4-methyl-2-methylsulfanylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(3R)-4-(2-ethyl-1,3-dioxolan-2-yl)-3-hydroxy-4-methyl-2-methylsulfanylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(3R)-4-(2-ethyl-1,3-dioxolan-2-yl)-3-hydroxy-4-methyl-2-methylsulfanylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CCC1(C(C)(C)[C@@H](O)C(SC)C(=O)N2C(=O)OC[C@@H]2C(C)C)OCCO1.
What is the InChIKey of (4S)-3-[(3R)-4-(2-ethyl-1,3-dioxolan-2-yl)-3-hydroxy-4-methyl-2-methylsulfanylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is UXLLQMAPFLFYHX-YIOYIWSBSA-N. The full InChI is InChI=1S/C18H31NO6S/c1-7-18(24-8-9-25-18)17(4,5)14(20)13(26-6)15(21)19-12(11(2)3)10-23-16(19)22/h11-14,20H,7-10H2,1-6H3/t12-,13?,14+/m1/s1.
What are the key properties of (4S)-3-[(3R)-4-(2-ethyl-1,3-dioxolan-2-yl)-3-hydroxy-4-methyl-2-methylsulfanylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(3R)-4-(2-ethyl-1,3-dioxolan-2-yl)-3-hydroxy-4-methyl-2-methylsulfanylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 389.51 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(3R)-4-(2-ethyl-1,3-dioxolan-2-yl)-3-hydroxy-4-methyl-2-methylsulfanylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11234664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).