methyl 6-[[4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoyl]amino]hexanoate

C20H30N2O5S2 — CID 43004185

IUPACmethyl 6-[[4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)C(CCSC)NS(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C20H30N2O5S2/c1-27-19(23)11-7-4-8-14-21-20(24)18(12-15-28-2)22-29(25,26)16-13-17-9-5-3-6-10-17/h3,5-6,9-10,13,16,18,22H,4,7-8,11-12,14-15H2,1-2H3,(H,21,24)/b16-13+
InChIKeyFBNVVGXHCHMQCV-DTQAZKPQSA-N
MW442.60 g/mol
LogP2.55
Rot. Bonds14

About methyl 6-[[4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoyl]amino]hexanoate

methyl 6-[[4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoyl]amino]hexanoate (PubChem CID 43004185) has the molecular formula C20H30N2O5S2 and a molecular weight of 442.60 g/mol. Its IUPAC name is methyl 6-[[4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoyl]amino]hexanoate
PubChem CID43004185
Molecular FormulaC20H30N2O5S2
Molecular Weight442.60 g/mol
Exact Mass442.16
IUPAC Namemethyl 6-[[4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)C(CCSC)NS(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C20H30N2O5S2/c1-27-19(23)11-7-4-8-14-21-20(24)18(12-15-28-2)22-29(25,26)16-13-17-9-5-3-6-10-17/h3,5-6,9-10,13,16,18,22H,4,7-8,11-12,14-15H2,1-2H3,(H,21,24)/b16-13+
InChIKeyFBNVVGXHCHMQCV-DTQAZKPQSA-N
XLogP2.55
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-[[4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoyl]amino]hexanoate with MolForge

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Related Compounds

N-(4-methylpentyl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
CID 43060632
N-[(4-chlorophenyl)methyl]-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
CID 134016811
4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]-N-(3,4,5-trimethoxyphenyl)butanamide
CID 16573293
(2S)-N-cyclohexyl-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
CID 52894474
N-(3-chloro-4-methylphenyl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
CID 43004618
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
CID 43004293
methyl 8-oxo-8-(3-phenylprop-2-enylamino)octanoate
CID 66958561
methyl 6-[[(2E,4E)-2-methyl-5-phenylpenta-2,4-dienoyl]amino]hexanoate
CID 57495388
methyl 6-(2-phenylpropanoylamino)hexanoate
CID 104916813
2-(benzenesulfonamido)-N-[2-(2-methoxyethoxy)ethyl]-4-methylsulfanylbutanamide
CID 55685228
5-amino-5-oxo-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoic acid
CID 43237908
N-(3-butoxypropyl)-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
CID 42910795

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoyl]amino]hexanoate?
The IUPAC name of methyl 6-[[4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoyl]amino]hexanoate (CID 43004185) is methyl 6-[[4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoyl]amino]hexanoate is COC(=O)CCCCCNC(=O)C(CCSC)NS(=O)(=O)/C=C/c1ccccc1.
What is the InChIKey of methyl 6-[[4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoyl]amino]hexanoate?
The InChIKey is FBNVVGXHCHMQCV-DTQAZKPQSA-N. The full InChI is InChI=1S/C20H30N2O5S2/c1-27-19(23)11-7-4-8-14-21-20(24)18(12-15-28-2)22-29(25,26)16-13-17-9-5-3-6-10-17/h3,5-6,9-10,13,16,18,22H,4,7-8,11-12,14-15H2,1-2H3,(H,21,24)/b16-13+.
What are the key properties of methyl 6-[[4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoyl]amino]hexanoate?
methyl 6-[[4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoyl]amino]hexanoate has a molecular weight of 442.60 g/mol, XLogP of 2.55, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoyl]amino]hexanoate is sourced from PubChem (CID 43004185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).