methyl (2S)-2-(hexanoylamino)-4-methylsulfanylbutanoate

C12H23NO3S — CID 11161311

IUPACmethyl (2S)-2-(hexanoylamino)-4-methylsulfanylbutanoate
SMILESCCCCCC(=O)N[C@@H](CCSC)C(=O)OC
InChIInChI=1S/C12H23NO3S/c1-4-5-6-7-11(14)13-10(8-9-17-3)12(15)16-2/h10H,4-9H2,1-3H3,(H,13,14)/t10-/m0/s1
InChIKeyFFRRQECVACLCBP-JTQLQIEISA-N
MW261.39 g/mol
LogP1.98
Rot. Bonds9

About methyl (2S)-2-(hexanoylamino)-4-methylsulfanylbutanoate

methyl (2S)-2-(hexanoylamino)-4-methylsulfanylbutanoate (PubChem CID 11161311) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is methyl (2S)-2-(hexanoylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(hexanoylamino)-4-methylsulfanylbutanoate
PubChem CID11161311
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Namemethyl (2S)-2-(hexanoylamino)-4-methylsulfanylbutanoate
SMILESCCCCCC(=O)N[C@@H](CCSC)C(=O)OC
InChIInChI=1S/C12H23NO3S/c1-4-5-6-7-11(14)13-10(8-9-17-3)12(15)16-2/h10H,4-9H2,1-3H3,(H,13,14)/t10-/m0/s1
InChIKeyFFRRQECVACLCBP-JTQLQIEISA-N
XLogP1.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-acetamido-4-(methylsulfanyl)butanoate
CID 7010507
N-Hexanoyl-L-Homocysteine
CID 24860536
Methyl 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetate
CID 3128470
N-(1-oxooctyl)-DL-methionine
CID 89492
Lys-Met
CID 7016114
(2S)-2-(decanoylamino)-4-methylsulfanyl-butanoic acid
CID 486205
[2-(1-Carboxypentylamino)-2-oxoethyl]-dimethylsulfanium bromide
CID 118713947
methyl (2R)-3-methylsulfanyl-2-(propanoylamino)propanoate
CID 145981367
methyl (2R)-2-(cyclohexanecarbonylamino)-3-methylsulfanylpropanoate
CID 145989323
(S)-2-Hexanamido-4-(methylthio)butanoic acid
CID 12072126
Octanoyl-methionine
CID 21116504
N-acetyl-L-methionine ethyl ester
CID 7018240

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(hexanoylamino)-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-(hexanoylamino)-4-methylsulfanylbutanoate (CID 11161311) is methyl (2S)-2-(hexanoylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-(hexanoylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-(hexanoylamino)-4-methylsulfanylbutanoate is CCCCCC(=O)N[C@@H](CCSC)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(hexanoylamino)-4-methylsulfanylbutanoate?
The InChIKey is FFRRQECVACLCBP-JTQLQIEISA-N. The full InChI is InChI=1S/C12H23NO3S/c1-4-5-6-7-11(14)13-10(8-9-17-3)12(15)16-2/h10H,4-9H2,1-3H3,(H,13,14)/t10-/m0/s1.
What are the key properties of methyl (2S)-2-(hexanoylamino)-4-methylsulfanylbutanoate?
methyl (2S)-2-(hexanoylamino)-4-methylsulfanylbutanoate has a molecular weight of 261.39 g/mol, XLogP of 1.98, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(hexanoylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 11161311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).