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

C13H23NO4S — CID 16758355

IUPACmethyl (2S)-2-[[(Z,5R)-6-hydroxy-5-methylhex-3-enoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)C/C=C\[C@@H](C)CO
InChIInChI=1S/C13H23NO4S/c1-10(9-15)5-4-6-12(16)14-11(7-8-19-3)13(17)18-2/h4-5,10-11,15H,6-9H2,1-3H3,(H,14,16)/b5-4-/t10-,11+/m1/s1
InChIKeyUNZKGGQDOMDFMB-KWKBKKAHSA-N
MW289.40 g/mol
LogP0.97
Rot. Bonds9

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

methyl (2S)-2-[[(Z,5R)-6-hydroxy-5-methylhex-3-enoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 16758355) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is methyl (2S)-2-[[(Z,5R)-6-hydroxy-5-methylhex-3-enoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(Z,5R)-6-hydroxy-5-methylhex-3-enoyl]amino]-4-methylsulfanylbutanoate
PubChem CID16758355
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Namemethyl (2S)-2-[[(Z,5R)-6-hydroxy-5-methylhex-3-enoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)C/C=C\[C@@H](C)CO
InChIInChI=1S/C13H23NO4S/c1-10(9-15)5-4-6-12(16)14-11(7-8-19-3)13(17)18-2/h4-5,10-11,15H,6-9H2,1-3H3,(H,14,16)/b5-4-/t10-,11+/m1/s1
InChIKeyUNZKGGQDOMDFMB-KWKBKKAHSA-N
XLogP0.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(Z,5R)-6-hydroxy-5-methylhex-3-enoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

(3R,7Z,9R,13S,17Z,19R)-9,19-dimethyl-3,13-bis(2-methylsulfanylethyl)-1,11-dioxa-4,14-diazacycloicosa-7,17-diene-2,5,12,15-tetrone
CID 16758310
(3R,7Z,9S,10R,15Z,17R)-10-methoxy-9,17-dimethyl-3-(2-methylsulfanylethyl)-1,12-dioxa-4-azacyclooctadeca-7,15-diene-2,5,13-trione
CID 16758253
(3S,7Z,9R,13S)-9,13-dimethyl-3-(2-methylsulfanylethyl)-1,11-dioxa-4-azacyclotetradec-7-ene-2,5,12-trione
CID 16758288
(3S,7Z,9R,13R)-9,13-dimethyl-3-(2-methylsulfanylethyl)-1,11-dioxa-4-azacyclotetradec-7-ene-2,5,12-trione
CID 16758293
methyl (2S)-2-[[(Z,5R)-6-hydroxy-5-methylhex-3-enoyl]amino]propanoate
CID 16758352
methyl (2S)-2-[[(Z,5R,6S)-7-hydroxy-6-methoxy-5-methylhept-3-enoyl]amino]-4-methylsulfanylbutanoate
CID 16758358
(3S,7E,9R,13S)-9,13-dimethyl-3-(2-methylsulfanylethyl)-1,11-dioxa-4-azacyclotetradec-7-ene-2,5,12-trione
CID 6419626
(3S,7E,9R,13R)-9,13-dimethyl-3-(2-methylsulfanylethyl)-1,11-dioxa-4-azacyclotetradec-7-ene-2,5,12-trione
CID 6419632
methyl (2S)-2-[[(5R)-6-hydroxy-5-methylhex-3-enoyl]amino]-4-methylsulfanylbutanoate
CID 6636194
(3S,9S,10R,17R)-10-methoxy-9,17-dimethyl-3-(2-methylsulfanylethyl)-1,12-dioxa-4-azacyclooctadeca-7,15-diene-2,5,13-trione
CID 6636483
(3S,9R,13S,19R)-9,19-dimethyl-3,13-bis(2-methylsulfanylethyl)-1,11-dioxa-4,14-diazacycloicosa-7,17-diene-2,5,12,15-tetrone
CID 6636521
(3S,9R,13S)-9,13-dimethyl-3-(2-methylsulfanylethyl)-1,11-dioxa-4-azacyclotetradec-7-ene-2,5,12-trione
CID 6636638

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(Z,5R)-6-hydroxy-5-methylhex-3-enoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[(Z,5R)-6-hydroxy-5-methylhex-3-enoyl]amino]-4-methylsulfanylbutanoate (CID 16758355) is methyl (2S)-2-[[(Z,5R)-6-hydroxy-5-methylhex-3-enoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(Z,5R)-6-hydroxy-5-methylhex-3-enoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(Z,5R)-6-hydroxy-5-methylhex-3-enoyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)C/C=C\[C@@H](C)CO.
What is the InChIKey of methyl (2S)-2-[[(Z,5R)-6-hydroxy-5-methylhex-3-enoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is UNZKGGQDOMDFMB-KWKBKKAHSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-10(9-15)5-4-6-12(16)14-11(7-8-19-3)13(17)18-2/h4-5,10-11,15H,6-9H2,1-3H3,(H,14,16)/b5-4-/t10-,11+/m1/s1.
What are the key properties of methyl (2S)-2-[[(Z,5R)-6-hydroxy-5-methylhex-3-enoyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[(Z,5R)-6-hydroxy-5-methylhex-3-enoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 289.40 g/mol, XLogP of 0.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(Z,5R)-6-hydroxy-5-methylhex-3-enoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 16758355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).