butyl 2-[(2-acetamido-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate

C17H32N2O4S — CID 559811

IUPACbutyl 2-[(2-acetamido-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate
SMILESCCCCOC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(C)=O
InChIInChI=1S/C17H32N2O4S/c1-6-7-9-23-17(22)14(8-10-24-5)19-16(21)15(11-12(2)3)18-13(4)20/h12,14-15H,6-11H2,1-5H3,(H,18,20)(H,19,21)
InChIKeyLOSFLQSMRJSHNF-UHFFFAOYSA-N
MW360.52 g/mol
LogP2.12
Rot. Bonds12

About butyl 2-[(2-acetamido-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate

butyl 2-[(2-acetamido-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 559811) has the molecular formula C17H32N2O4S and a molecular weight of 360.52 g/mol. Its IUPAC name is butyl 2-[(2-acetamido-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namebutyl 2-[(2-acetamido-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate
PubChem CID559811
Molecular FormulaC17H32N2O4S
Molecular Weight360.52 g/mol
Exact Mass360.21
IUPAC Namebutyl 2-[(2-acetamido-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate
SMILESCCCCOC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(C)=O
InChIInChI=1S/C17H32N2O4S/c1-6-7-9-23-17(22)14(8-10-24-5)19-16(21)15(11-12(2)3)18-13(4)20/h12,14-15H,6-11H2,1-5H3,(H,18,20)(H,19,21)
InChIKeyLOSFLQSMRJSHNF-UHFFFAOYSA-N
XLogP2.12
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dibutyl (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]butanedioate
CID 22296407
butyl 2-[(2-acetamido-4-methylpentanoyl)amino]propanoate
CID 559813
butyl (2S)-4-methylsulfanyl-2-(propoxycarbonylamino)butanoate
CID 20836736
octadecyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoate
CID 139812042
benzyl (2S)-2-[[(2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoate
CID 146175373
butyl (2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate
CID 102379373
octyl (2S)-2-acetamido-4-methylpentanoate
CID 176909899
(2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(3S)-5-methylsulfanyl-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 134824608
(2R)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 92510313
2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 87526152
butyl 4-methylsulfanyl-2-(prop-2-enoxycarbonylamino)butanoate
CID 6420956
(2S)-2-acetamido-N-(1-hydroxyhexan-2-yl)-4-methylpentanamide
CID 18659589

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(2-acetamido-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of butyl 2-[(2-acetamido-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate (CID 559811) is butyl 2-[(2-acetamido-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for butyl 2-[(2-acetamido-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for butyl 2-[(2-acetamido-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate is CCCCOC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(C)=O.
What is the InChIKey of butyl 2-[(2-acetamido-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is LOSFLQSMRJSHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O4S/c1-6-7-9-23-17(22)14(8-10-24-5)19-16(21)15(11-12(2)3)18-13(4)20/h12,14-15H,6-11H2,1-5H3,(H,18,20)(H,19,21).
What are the key properties of butyl 2-[(2-acetamido-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate?
butyl 2-[(2-acetamido-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 360.52 g/mol, XLogP of 2.12, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(2-acetamido-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 559811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).