methyl (2S)-2-[[(Z,5R,6S)-7-hydroxy-6-methoxy-5-methylhept-3-enoyl]amino]-4-methylsulfanylbutanoate

C15H27NO5S — CID 16758358

IUPACmethyl (2S)-2-[[(Z,5R,6S)-7-hydroxy-6-methoxy-5-methylhept-3-enoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)C/C=C\[C@@H](C)[C@@H](CO)OC
InChIInChI=1S/C15H27NO5S/c1-11(13(10-17)20-2)6-5-7-14(18)16-12(8-9-22-4)15(19)21-3/h5-6,11-13,17H,7-10H2,1-4H3,(H,16,18)/b6-5-/t11-,12+,13-/m1/s1
InChIKeyDFDWCNWYFBIXGM-BDTQGIJQSA-N
MW333.45 g/mol
LogP0.99
Rot. Bonds11

About methyl (2S)-2-[[(Z,5R,6S)-7-hydroxy-6-methoxy-5-methylhept-3-enoyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[(Z,5R,6S)-7-hydroxy-6-methoxy-5-methylhept-3-enoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 16758358) has the molecular formula C15H27NO5S and a molecular weight of 333.45 g/mol. Its IUPAC name is methyl (2S)-2-[[(Z,5R,6S)-7-hydroxy-6-methoxy-5-methylhept-3-enoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(Z,5R,6S)-7-hydroxy-6-methoxy-5-methylhept-3-enoyl]amino]-4-methylsulfanylbutanoate
PubChem CID16758358
Molecular FormulaC15H27NO5S
Molecular Weight333.45 g/mol
Exact Mass333.16
IUPAC Namemethyl (2S)-2-[[(Z,5R,6S)-7-hydroxy-6-methoxy-5-methylhept-3-enoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)C/C=C\[C@@H](C)[C@@H](CO)OC
InChIInChI=1S/C15H27NO5S/c1-11(13(10-17)20-2)6-5-7-14(18)16-12(8-9-22-4)15(19)21-3/h5-6,11-13,17H,7-10H2,1-4H3,(H,16,18)/b6-5-/t11-,12+,13-/m1/s1
InChIKeyDFDWCNWYFBIXGM-BDTQGIJQSA-N
XLogP0.99
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(Z,5R,6S)-7-hydroxy-6-methoxy-5-methylhept-3-enoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[(Z,5R,6S)-7-hydroxy-6-methoxy-5-methylhept-3-enoyl]amino]-4-methylsulfanylbutanoate (CID 16758358) is methyl (2S)-2-[[(Z,5R,6S)-7-hydroxy-6-methoxy-5-methylhept-3-enoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(Z,5R,6S)-7-hydroxy-6-methoxy-5-methylhept-3-enoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(Z,5R,6S)-7-hydroxy-6-methoxy-5-methylhept-3-enoyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)C/C=C\[C@@H](C)[C@@H](CO)OC.
What is the InChIKey of methyl (2S)-2-[[(Z,5R,6S)-7-hydroxy-6-methoxy-5-methylhept-3-enoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is DFDWCNWYFBIXGM-BDTQGIJQSA-N. The full InChI is InChI=1S/C15H27NO5S/c1-11(13(10-17)20-2)6-5-7-14(18)16-12(8-9-22-4)15(19)21-3/h5-6,11-13,17H,7-10H2,1-4H3,(H,16,18)/b6-5-/t11-,12+,13-/m1/s1.
What are the key properties of methyl (2S)-2-[[(Z,5R,6S)-7-hydroxy-6-methoxy-5-methylhept-3-enoyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[(Z,5R,6S)-7-hydroxy-6-methoxy-5-methylhept-3-enoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 333.45 g/mol, XLogP of 0.99, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(Z,5R,6S)-7-hydroxy-6-methoxy-5-methylhept-3-enoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 16758358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).