ethyl 2-[(benzyldisulfanyl)carbonylamino]-4-methylpentanoate

C16H23NO3S2 — CID 71470730

IUPACethyl 2-[(benzyldisulfanyl)carbonylamino]-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)NC(=O)SSCc1ccccc1
InChIInChI=1S/C16H23NO3S2/c1-4-20-15(18)14(10-12(2)3)17-16(19)22-21-11-13-8-6-5-7-9-13/h5-9,12,14H,4,10-11H2,1-3H3,(H,17,19)
InChIKeyPRSBXTAMUGXAQQ-UHFFFAOYSA-N
MW341.50 g/mol
LogP4.26
Rot. Bonds8

About ethyl 2-[(benzyldisulfanyl)carbonylamino]-4-methylpentanoate

ethyl 2-[(benzyldisulfanyl)carbonylamino]-4-methylpentanoate (PubChem CID 71470730) has the molecular formula C16H23NO3S2 and a molecular weight of 341.50 g/mol. Its IUPAC name is ethyl 2-[(benzyldisulfanyl)carbonylamino]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-[(benzyldisulfanyl)carbonylamino]-4-methylpentanoate
PubChem CID71470730
Molecular FormulaC16H23NO3S2
Molecular Weight341.50 g/mol
Exact Mass341.11
IUPAC Nameethyl 2-[(benzyldisulfanyl)carbonylamino]-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)NC(=O)SSCc1ccccc1
InChIInChI=1S/C16H23NO3S2/c1-4-20-15(18)14(10-12(2)3)17-16(19)22-21-11-13-8-6-5-7-9-13/h5-9,12,14H,4,10-11H2,1-3H3,(H,17,19)
InChIKeyPRSBXTAMUGXAQQ-UHFFFAOYSA-N
XLogP4.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-benzamido-4-methylpentanoate
CID 12773376
ethyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 68817854
benzyl (2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate
CID 18597312
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513
ethyl (2S)-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 131719396
ethyl (2R)-3-benzylsulfanyl-2-(methylamino)propanoate;hydrobromide
CID 86747285
(2S)-2-[[(2R)-3-benzylsulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid
CID 70386467
benzyl 2-(ethylamino)-4-methylpentanoate
CID 142463414
ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]aziridine-2-carboxylate
CID 10832487
ethyl (2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoate
CID 125041848
ethyl 4-methyl-2-(phenylmethoxycarbamoyl)pentanoate
CID 10402138
benzyl (2S)-2-[[(2R)-2-(butoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate
CID 69347942

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(benzyldisulfanyl)carbonylamino]-4-methylpentanoate?
The IUPAC name of ethyl 2-[(benzyldisulfanyl)carbonylamino]-4-methylpentanoate (CID 71470730) is ethyl 2-[(benzyldisulfanyl)carbonylamino]-4-methylpentanoate.
What is the SMILES notation for ethyl 2-[(benzyldisulfanyl)carbonylamino]-4-methylpentanoate?
The canonical SMILES for ethyl 2-[(benzyldisulfanyl)carbonylamino]-4-methylpentanoate is CCOC(=O)C(CC(C)C)NC(=O)SSCc1ccccc1.
What is the InChIKey of ethyl 2-[(benzyldisulfanyl)carbonylamino]-4-methylpentanoate?
The InChIKey is PRSBXTAMUGXAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S2/c1-4-20-15(18)14(10-12(2)3)17-16(19)22-21-11-13-8-6-5-7-9-13/h5-9,12,14H,4,10-11H2,1-3H3,(H,17,19).
What are the key properties of ethyl 2-[(benzyldisulfanyl)carbonylamino]-4-methylpentanoate?
ethyl 2-[(benzyldisulfanyl)carbonylamino]-4-methylpentanoate has a molecular weight of 341.50 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(benzyldisulfanyl)carbonylamino]-4-methylpentanoate is sourced from PubChem (CID 71470730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).