(2S)-2-[1-[(2S)-2-methoxy-2-(1,3-thiazol-4-yl)acetyl]oxypropan-2-yloxy]-4-methylpentanoic acid

C15H23NO6S — CID 170444430

IUPAC(2S)-2-[1-[(2S)-2-methoxy-2-(1,3-thiazol-4-yl)acetyl]oxypropan-2-yloxy]-4-methylpentanoic acid
SMILESCO[C@H](C(=O)OCC(C)O[C@@H](CC(C)C)C(=O)O)c1cscn1
InChIInChI=1S/C15H23NO6S/c1-9(2)5-12(14(17)18)22-10(3)6-21-15(19)13(20-4)11-7-23-8-16-11/h7-10,12-13H,5-6H2,1-4H3,(H,17,18)/t10?,12-,13-/m0/s1
InChIKeyHUXBQQYUSJQKRP-OLPBLLBXSA-N
MW345.42 g/mol
LogP2.28
Rot. Bonds10

About (2S)-2-[1-[(2S)-2-methoxy-2-(1,3-thiazol-4-yl)acetyl]oxypropan-2-yloxy]-4-methylpentanoic acid

(2S)-2-[1-[(2S)-2-methoxy-2-(1,3-thiazol-4-yl)acetyl]oxypropan-2-yloxy]-4-methylpentanoic acid (PubChem CID 170444430) has the molecular formula C15H23NO6S and a molecular weight of 345.42 g/mol. Its IUPAC name is (2S)-2-[1-[(2S)-2-methoxy-2-(1,3-thiazol-4-yl)acetyl]oxypropan-2-yloxy]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[1-[(2S)-2-methoxy-2-(1,3-thiazol-4-yl)acetyl]oxypropan-2-yloxy]-4-methylpentanoic acid
PubChem CID170444430
Molecular FormulaC15H23NO6S
Molecular Weight345.42 g/mol
Exact Mass345.12
IUPAC Name(2S)-2-[1-[(2S)-2-methoxy-2-(1,3-thiazol-4-yl)acetyl]oxypropan-2-yloxy]-4-methylpentanoic acid
SMILESCO[C@H](C(=O)OCC(C)O[C@@H](CC(C)C)C(=O)O)c1cscn1
InChIInChI=1S/C15H23NO6S/c1-9(2)5-12(14(17)18)22-10(3)6-21-15(19)13(20-4)11-7-23-8-16-11/h7-10,12-13H,5-6H2,1-4H3,(H,17,18)/t10?,12-,13-/m0/s1
InChIKeyHUXBQQYUSJQKRP-OLPBLLBXSA-N
XLogP2.28
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[(2S)-2-methoxy-2-(1,3-thiazol-4-yl)acetyl]oxypropan-2-yloxy]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[1-[(2S)-2-methoxy-2-(1,3-thiazol-4-yl)acetyl]oxypropan-2-yloxy]-4-methylpentanoic acid (CID 170444430) is (2S)-2-[1-[(2S)-2-methoxy-2-(1,3-thiazol-4-yl)acetyl]oxypropan-2-yloxy]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[1-[(2S)-2-methoxy-2-(1,3-thiazol-4-yl)acetyl]oxypropan-2-yloxy]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[1-[(2S)-2-methoxy-2-(1,3-thiazol-4-yl)acetyl]oxypropan-2-yloxy]-4-methylpentanoic acid is CO[C@H](C(=O)OCC(C)O[C@@H](CC(C)C)C(=O)O)c1cscn1.
What is the InChIKey of (2S)-2-[1-[(2S)-2-methoxy-2-(1,3-thiazol-4-yl)acetyl]oxypropan-2-yloxy]-4-methylpentanoic acid?
The InChIKey is HUXBQQYUSJQKRP-OLPBLLBXSA-N. The full InChI is InChI=1S/C15H23NO6S/c1-9(2)5-12(14(17)18)22-10(3)6-21-15(19)13(20-4)11-7-23-8-16-11/h7-10,12-13H,5-6H2,1-4H3,(H,17,18)/t10?,12-,13-/m0/s1.
What are the key properties of (2S)-2-[1-[(2S)-2-methoxy-2-(1,3-thiazol-4-yl)acetyl]oxypropan-2-yloxy]-4-methylpentanoic acid?
(2S)-2-[1-[(2S)-2-methoxy-2-(1,3-thiazol-4-yl)acetyl]oxypropan-2-yloxy]-4-methylpentanoic acid has a molecular weight of 345.42 g/mol, XLogP of 2.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[(2S)-2-methoxy-2-(1,3-thiazol-4-yl)acetyl]oxypropan-2-yloxy]-4-methylpentanoic acid is sourced from PubChem (CID 170444430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).