methyl 2-(2-butylsulfanylpropanoylamino)-4-methylpentanoate

C14H27NO3S — CID 134037896

IUPACmethyl 2-(2-butylsulfanylpropanoylamino)-4-methylpentanoate
SMILESCCCCSC(C)C(=O)NC(CC(C)C)C(=O)OC
InChIInChI=1S/C14H27NO3S/c1-6-7-8-19-11(4)13(16)15-12(9-10(2)3)14(17)18-5/h10-12H,6-9H2,1-5H3,(H,15,16)
InChIKeyNSUIZBISOORCQF-UHFFFAOYSA-N
MW289.44 g/mol
LogP2.61
Rot. Bonds9

About methyl 2-(2-butylsulfanylpropanoylamino)-4-methylpentanoate

methyl 2-(2-butylsulfanylpropanoylamino)-4-methylpentanoate (PubChem CID 134037896) has the molecular formula C14H27NO3S and a molecular weight of 289.44 g/mol. Its IUPAC name is methyl 2-(2-butylsulfanylpropanoylamino)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(2-butylsulfanylpropanoylamino)-4-methylpentanoate
PubChem CID134037896
Molecular FormulaC14H27NO3S
Molecular Weight289.44 g/mol
Exact Mass289.17
IUPAC Namemethyl 2-(2-butylsulfanylpropanoylamino)-4-methylpentanoate
SMILESCCCCSC(C)C(=O)NC(CC(C)C)C(=O)OC
InChIInChI=1S/C14H27NO3S/c1-6-7-8-19-11(4)13(16)15-12(9-10(2)3)14(17)18-5/h10-12H,6-9H2,1-5H3,(H,15,16)
InChIKeyNSUIZBISOORCQF-UHFFFAOYSA-N
XLogP2.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 52.61
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 2-(2-hydroxypropanoylamino)-4-methylpentanoate
CID 85353030
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]-4-methylpentanoate
CID 11667830
methyl (2R)-2-[(2,2-dichloroacetyl)amino]-4-methylpentanoate
CID 2287365
methyl (2R)-2-[[(2S)-2-aminopentanoyl]amino]-4-methylpentanoate
CID 170220008
methyl (2S)-2-[[(2S)-2-hydroxypentanoyl]amino]-4-methylpentanoate
CID 58691175
methyl 4-methyl-2-(tridecanoylamino)pentanoate
CID 19368983
methyl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylpentanoate
CID 159698118
methyl 2-[[(2S)-2,4-dimethylpentanoyl]amino]butanoate
CID 170397026
methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoate
CID 5159380
methyl (2R)-2-[[2-(butylamino)-2-oxoacetyl]amino]-4-methylpentanoate
CID 59469735
methyl (2S)-2-[[(2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 139051832
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 15598024

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-butylsulfanylpropanoylamino)-4-methylpentanoate?
The IUPAC name of methyl 2-(2-butylsulfanylpropanoylamino)-4-methylpentanoate (CID 134037896) is methyl 2-(2-butylsulfanylpropanoylamino)-4-methylpentanoate.
What is the SMILES notation for methyl 2-(2-butylsulfanylpropanoylamino)-4-methylpentanoate?
The canonical SMILES for methyl 2-(2-butylsulfanylpropanoylamino)-4-methylpentanoate is CCCCSC(C)C(=O)NC(CC(C)C)C(=O)OC.
What is the InChIKey of methyl 2-(2-butylsulfanylpropanoylamino)-4-methylpentanoate?
The InChIKey is NSUIZBISOORCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3S/c1-6-7-8-19-11(4)13(16)15-12(9-10(2)3)14(17)18-5/h10-12H,6-9H2,1-5H3,(H,15,16).
What are the key properties of methyl 2-(2-butylsulfanylpropanoylamino)-4-methylpentanoate?
methyl 2-(2-butylsulfanylpropanoylamino)-4-methylpentanoate has a molecular weight of 289.44 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-butylsulfanylpropanoylamino)-4-methylpentanoate is sourced from PubChem (CID 134037896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).