methane;[(2S)-3-[(2R)-3-oxo-2-(propanoylamino)butyl]sulfanyl-2-propanoyloxypropyl] propanoate

C55H183NO6S — CID 157470143

IUPACmethane;[(2S)-3-[(2R)-3-oxo-2-(propanoylamino)butyl]sulfanyl-2-propanoyloxypropyl] propanoate
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(=O)N[C@@H](CSC[C@H](COC(=O)CC)OC(=O)CC)C(C)=O
InChIInChI=1S/C16H27NO6S.39CH4/c1-5-14(19)17-13(11(4)18)10-24-9-12(23-16(21)7-3)8-22-15(20)6-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h12-13H,5-10H2,1-4H3,(H,17,19);39*1H4/t12-,13-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m0......................................./s1
InChIKeyBUXZKGCZUSJJIJ-JVRNNCRTSA-N
MW987.14 g/mol
LogP26.29
Rot. Bonds12

About methane;[(2S)-3-[(2R)-3-oxo-2-(propanoylamino)butyl]sulfanyl-2-propanoyloxypropyl] propanoate

methane;[(2S)-3-[(2R)-3-oxo-2-(propanoylamino)butyl]sulfanyl-2-propanoyloxypropyl] propanoate (PubChem CID 157470143) has the molecular formula C55H183NO6S and a molecular weight of 987.14 g/mol. Its IUPAC name is methane;[(2S)-3-[(2R)-3-oxo-2-(propanoylamino)butyl]sulfanyl-2-propanoyloxypropyl] propanoate.

Molecular Properties

Compound Namemethane;[(2S)-3-[(2R)-3-oxo-2-(propanoylamino)butyl]sulfanyl-2-propanoyloxypropyl] propanoate
PubChem CID157470143
Molecular FormulaC55H183NO6S
Molecular Weight987.14 g/mol
Exact Mass986.38
IUPAC Namemethane;[(2S)-3-[(2R)-3-oxo-2-(propanoylamino)butyl]sulfanyl-2-propanoyloxypropyl] propanoate
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(=O)N[C@@H](CSC[C@H](COC(=O)CC)OC(=O)CC)C(C)=O
InChIInChI=1S/C16H27NO6S.39CH4/c1-5-14(19)17-13(11(4)18)10-24-9-12(23-16(21)7-3)8-22-15(20)6-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h12-13H,5-10H2,1-4H3,(H,17,19);39*1H4/t12-,13-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m0......................................./s1
InChIKeyBUXZKGCZUSJJIJ-JVRNNCRTSA-N
XLogP26.29
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.14
LogP ≤ 526.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methane;[(2S)-3-[(2R)-3-oxo-2-(propanoylamino)butyl]sulfanyl-2-propanoyloxypropyl] propanoate with MolForge

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Related Compounds

2-[[(2S)-2-[[(2R)-3-[(2S)-2,3-di(propanoyloxy)propyl]sulfanyl-2-(propanoylamino)propanoyl]amino]propanoyl]amino]acetic acid
CID 95565993
[(4S)-5-[(2R)-3-oxo-2-(propanoylamino)-3-(sulfidoamino)propyl]sulfanyl-4-propanoyloxypentyl] propanoate
CID 135975038
[3-[(2S)-2-amino-4,4-dimethyl-3-oxopentyl]sulfanyl-2-propanoyloxypropyl] propanoate
CID 158287321
(2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
CID 22826109
(2S)-3-[(2R)-2,3-di(decanoyloxy)propyl]sulfanyl-2-(octanoylamino)propanoic acid
CID 57112245
1-acetyloxybutan-2-yl propanoate;2-acetyloxybutyl propanoate
CID 158582642
methyl 3,4-di(propanoyloxy)butanoate
CID 139957469
2-acetamido-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid
CID 175343554
1,3-diacetyloxypropan-2-yl propanoate
CID 90139803
3-[2,3-di(butanoyloxy)propylsulfanyl]-2-(methylamino)propanoic acid
CID 167669712
(4-hydroxy-2-propanoyloxybutyl) propanoate
CID 54419057
2,3-di(propanoyloxy)propyl 2-methylpropanoate
CID 121433991

Frequently Asked Questions

What is the IUPAC name of methane;[(2S)-3-[(2R)-3-oxo-2-(propanoylamino)butyl]sulfanyl-2-propanoyloxypropyl] propanoate?
The IUPAC name of methane;[(2S)-3-[(2R)-3-oxo-2-(propanoylamino)butyl]sulfanyl-2-propanoyloxypropyl] propanoate (CID 157470143) is methane;[(2S)-3-[(2R)-3-oxo-2-(propanoylamino)butyl]sulfanyl-2-propanoyloxypropyl] propanoate.
What is the SMILES notation for methane;[(2S)-3-[(2R)-3-oxo-2-(propanoylamino)butyl]sulfanyl-2-propanoyloxypropyl] propanoate?
The canonical SMILES for methane;[(2S)-3-[(2R)-3-oxo-2-(propanoylamino)butyl]sulfanyl-2-propanoyloxypropyl] propanoate is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(=O)N[C@@H](CSC[C@H](COC(=O)CC)OC(=O)CC)C(C)=O.
What is the InChIKey of methane;[(2S)-3-[(2R)-3-oxo-2-(propanoylamino)butyl]sulfanyl-2-propanoyloxypropyl] propanoate?
The InChIKey is BUXZKGCZUSJJIJ-JVRNNCRTSA-N. The full InChI is InChI=1S/C16H27NO6S.39CH4/c1-5-14(19)17-13(11(4)18)10-24-9-12(23-16(21)7-3)8-22-15(20)6-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h12-13H,5-10H2,1-4H3,(H,17,19);39*1H4/t12-,13-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m0......................................./s1.
What are the key properties of methane;[(2S)-3-[(2R)-3-oxo-2-(propanoylamino)butyl]sulfanyl-2-propanoyloxypropyl] propanoate?
methane;[(2S)-3-[(2R)-3-oxo-2-(propanoylamino)butyl]sulfanyl-2-propanoyloxypropyl] propanoate has a molecular weight of 987.14 g/mol, XLogP of 26.29, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methane;[(2S)-3-[(2R)-3-oxo-2-(propanoylamino)butyl]sulfanyl-2-propanoyloxypropyl] propanoate is sourced from PubChem (CID 157470143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).