diethyl (2S)-2-[[5-(3-acetylsulfanylpropyl)-3-ethylthiophene-2-carbonyl]amino]pentanedioate

C21H31NO6S2 — CID 10623724

IUPACdiethyl (2S)-2-[[5-(3-acetylsulfanylpropyl)-3-ethylthiophene-2-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1sc(CCCSC(C)=O)cc1CC)C(=O)OCC
InChIInChI=1S/C21H31NO6S2/c1-5-15-13-16(9-8-12-29-14(4)23)30-19(15)20(25)22-17(21(26)28-7-3)10-11-18(24)27-6-2/h13,17H,5-12H2,1-4H3,(H,22,25)/t17-/m0/s1
InChIKeyPIRFBTSPWWGZTB-KRWDZBQOSA-N
MW457.61 g/mol
LogP3.53
Rot. Bonds13

About diethyl (2S)-2-[[5-(3-acetylsulfanylpropyl)-3-ethylthiophene-2-carbonyl]amino]pentanedioate

diethyl (2S)-2-[[5-(3-acetylsulfanylpropyl)-3-ethylthiophene-2-carbonyl]amino]pentanedioate (PubChem CID 10623724) has the molecular formula C21H31NO6S2 and a molecular weight of 457.61 g/mol. Its IUPAC name is diethyl (2S)-2-[[5-(3-acetylsulfanylpropyl)-3-ethylthiophene-2-carbonyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[5-(3-acetylsulfanylpropyl)-3-ethylthiophene-2-carbonyl]amino]pentanedioate
PubChem CID10623724
Molecular FormulaC21H31NO6S2
Molecular Weight457.61 g/mol
Exact Mass457.16
IUPAC Namediethyl (2S)-2-[[5-(3-acetylsulfanylpropyl)-3-ethylthiophene-2-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1sc(CCCSC(C)=O)cc1CC)C(=O)OCC
InChIInChI=1S/C21H31NO6S2/c1-5-15-13-16(9-8-12-29-14(4)23)30-19(15)20(25)22-17(21(26)28-7-3)10-11-18(24)27-6-2/h13,17H,5-12H2,1-4H3,(H,22,25)/t17-/m0/s1
InChIKeyPIRFBTSPWWGZTB-KRWDZBQOSA-N
XLogP3.53
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.61
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[5-(3-acetylsulfanylpropyl)-3-ethylthiophene-2-carbonyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[5-(3-acetylsulfanylpropyl)-3-ethylthiophene-2-carbonyl]amino]pentanedioate (CID 10623724) is diethyl (2S)-2-[[5-(3-acetylsulfanylpropyl)-3-ethylthiophene-2-carbonyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[5-(3-acetylsulfanylpropyl)-3-ethylthiophene-2-carbonyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[5-(3-acetylsulfanylpropyl)-3-ethylthiophene-2-carbonyl]amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)c1sc(CCCSC(C)=O)cc1CC)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[[5-(3-acetylsulfanylpropyl)-3-ethylthiophene-2-carbonyl]amino]pentanedioate?
The InChIKey is PIRFBTSPWWGZTB-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H31NO6S2/c1-5-15-13-16(9-8-12-29-14(4)23)30-19(15)20(25)22-17(21(26)28-7-3)10-11-18(24)27-6-2/h13,17H,5-12H2,1-4H3,(H,22,25)/t17-/m0/s1.
What are the key properties of diethyl (2S)-2-[[5-(3-acetylsulfanylpropyl)-3-ethylthiophene-2-carbonyl]amino]pentanedioate?
diethyl (2S)-2-[[5-(3-acetylsulfanylpropyl)-3-ethylthiophene-2-carbonyl]amino]pentanedioate has a molecular weight of 457.61 g/mol, XLogP of 3.53, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[5-(3-acetylsulfanylpropyl)-3-ethylthiophene-2-carbonyl]amino]pentanedioate is sourced from PubChem (CID 10623724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).