methyl 2-(hexanoylamino)-3-hexanoylsulfanylpropanoate

C16H29NO4S — CID 531529

IUPACmethyl 2-(hexanoylamino)-3-hexanoylsulfanylpropanoate
SMILESCCCCCC(=O)NC(CSC(=O)CCCCC)C(=O)OC
InChIInChI=1S/C16H29NO4S/c1-4-6-8-10-14(18)17-13(16(20)21-3)12-22-15(19)11-9-7-5-2/h13H,4-12H2,1-3H3,(H,17,18)
InChIKeyYCIZSACBLKKKCO-UHFFFAOYSA-N
MW331.48 g/mol
LogP3.06
Rot. Bonds12

About methyl 2-(hexanoylamino)-3-hexanoylsulfanylpropanoate

methyl 2-(hexanoylamino)-3-hexanoylsulfanylpropanoate (PubChem CID 531529) has the molecular formula C16H29NO4S and a molecular weight of 331.48 g/mol. Its IUPAC name is methyl 2-(hexanoylamino)-3-hexanoylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-(hexanoylamino)-3-hexanoylsulfanylpropanoate
PubChem CID531529
Molecular FormulaC16H29NO4S
Molecular Weight331.48 g/mol
Exact Mass331.18
IUPAC Namemethyl 2-(hexanoylamino)-3-hexanoylsulfanylpropanoate
SMILESCCCCCC(=O)NC(CSC(=O)CCCCC)C(=O)OC
InChIInChI=1S/C16H29NO4S/c1-4-6-8-10-14(18)17-13(16(20)21-3)12-22-15(19)11-9-7-5-2/h13H,4-12H2,1-3H3,(H,17,18)
InChIKeyYCIZSACBLKKKCO-UHFFFAOYSA-N
XLogP3.06
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetate
CID 3128470
methyl 10-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]sulfanyloctadecanoate
CID 127037935
Methyl 3-[[3-methoxy-2-(octanoylamino)-3-oxopropyl]disulfanyl]-2-(octanoylamino)propanoate
CID 10279654
S-Palmitoyl-N-acetylcysteine methyl ester
CID 172880048
(S)-2-Hexanamido-4-(methylthio)butanoic acid
CID 12072126
Methyl (2R)-2-acetamido-3-(2-methoxycarbonylethylsulfanyl)propanoate
CID 187455
N-Palmitoylcysteine alpha-methyl ester
CID 194542
Lauroyl methionine methyl ester
CID 102001330
N-(1-Oxohexyl)-DL-methionine
CID 89493
L-Cystine, N,N'-bis(1-Oxooctyl)-, dimethyl ester
CID 87450680
Methyl 2-acetamido-3-(2-oxocyclohexyl)sulfanylpropanoate
CID 336723
l-Cysteine, N,S-bis(5-chlorovaleryl)-, methyl ester
CID 531511

Frequently Asked Questions

What is the IUPAC name of methyl 2-(hexanoylamino)-3-hexanoylsulfanylpropanoate?
The IUPAC name of methyl 2-(hexanoylamino)-3-hexanoylsulfanylpropanoate (CID 531529) is methyl 2-(hexanoylamino)-3-hexanoylsulfanylpropanoate.
What is the SMILES notation for methyl 2-(hexanoylamino)-3-hexanoylsulfanylpropanoate?
The canonical SMILES for methyl 2-(hexanoylamino)-3-hexanoylsulfanylpropanoate is CCCCCC(=O)NC(CSC(=O)CCCCC)C(=O)OC.
What is the InChIKey of methyl 2-(hexanoylamino)-3-hexanoylsulfanylpropanoate?
The InChIKey is YCIZSACBLKKKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4S/c1-4-6-8-10-14(18)17-13(16(20)21-3)12-22-15(19)11-9-7-5-2/h13H,4-12H2,1-3H3,(H,17,18).
What are the key properties of methyl 2-(hexanoylamino)-3-hexanoylsulfanylpropanoate?
methyl 2-(hexanoylamino)-3-hexanoylsulfanylpropanoate has a molecular weight of 331.48 g/mol, XLogP of 3.06, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(hexanoylamino)-3-hexanoylsulfanylpropanoate is sourced from PubChem (CID 531529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).