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

C17H32N2O4S — CID 22214817

IUPACbutyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate
SMILESCCCCOC(=O)[C@H](CCSC)NC(=O)[C@H](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)/t14-,15-/m0/s1
InChIKeyLOSFLQSMRJSHNF-GJZGRUSLSA-N
MW360.52 g/mol
LogP2.12
Rot. Bonds12

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

butyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 22214817) has the molecular formula C17H32N2O4S and a molecular weight of 360.52 g/mol. Its IUPAC name is butyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namebutyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate
PubChem CID22214817
Molecular FormulaC17H32N2O4S
Molecular Weight360.52 g/mol
Exact Mass360.21
IUPAC Namebutyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate
SMILESCCCCOC(=O)[C@H](CCSC)NC(=O)[C@H](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)/t14-,15-/m0/s1
InChIKeyLOSFLQSMRJSHNF-GJZGRUSLSA-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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Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of butyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate (CID 22214817) is butyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for butyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for butyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate is CCCCOC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O.
What is the InChIKey of butyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is LOSFLQSMRJSHNF-GJZGRUSLSA-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)/t14-,15-/m0/s1.
What are the key properties of butyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate?
butyl (2S)-2-[[(2S)-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 (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 22214817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).