ethyl 4-[[2-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]butanoate

C18H26N2O7S — CID 16565565

IUPACethyl 4-[[2-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)COC(=O)[C@H](C)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H26N2O7S/c1-4-26-17(22)6-5-11-19-16(21)12-27-18(23)14(3)20-28(24,25)15-9-7-13(2)8-10-15/h7-10,14,20H,4-6,11-12H2,1-3H3,(H,19,21)/t14-/m0/s1
InChIKeyLWNSRUZSWCFEDK-AWEZNQCLSA-N
MW414.48 g/mol
LogP0.66
Rot. Bonds11

About ethyl 4-[[2-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]butanoate

ethyl 4-[[2-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]butanoate (PubChem CID 16565565) has the molecular formula C18H26N2O7S and a molecular weight of 414.48 g/mol. Its IUPAC name is ethyl 4-[[2-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]butanoate
PubChem CID16565565
Molecular FormulaC18H26N2O7S
Molecular Weight414.48 g/mol
Exact Mass414.15
IUPAC Nameethyl 4-[[2-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)COC(=O)[C@H](C)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H26N2O7S/c1-4-26-17(22)6-5-11-19-16(21)12-27-18(23)14(3)20-28(24,25)15-9-7-13(2)8-10-15/h7-10,14,20H,4-6,11-12H2,1-3H3,(H,19,21)/t14-/m0/s1
InChIKeyLWNSRUZSWCFEDK-AWEZNQCLSA-N
XLogP0.66
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 8843884
[2-(diethylamino)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565546
butyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24670806
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]butyl]propanamide
CID 23246042
[2-(cyclooctylamino)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565526
2-(methylamino)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 175911375
(2R)-N-hexyl-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 7230015
ethyl 4-[[4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]-4-oxobutyl]sulfamoyl]benzoate
CID 4833141
N-(3-hydroxypropyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 4545843
[2-(3-ethoxypropylamino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 42971718
2-[(4-methylphenyl)sulfonylamino]-N-propylpropanamide
CID 5039910
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841972

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]butanoate (CID 16565565) is ethyl 4-[[2-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]butanoate is CCOC(=O)CCCNC(=O)COC(=O)[C@H](C)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 4-[[2-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]butanoate?
The InChIKey is LWNSRUZSWCFEDK-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26N2O7S/c1-4-26-17(22)6-5-11-19-16(21)12-27-18(23)14(3)20-28(24,25)15-9-7-13(2)8-10-15/h7-10,14,20H,4-6,11-12H2,1-3H3,(H,19,21)/t14-/m0/s1.
What are the key properties of ethyl 4-[[2-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]butanoate?
ethyl 4-[[2-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]butanoate has a molecular weight of 414.48 g/mol, XLogP of 0.66, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]butanoate is sourced from PubChem (CID 16565565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).