(E)-4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]-2-methyl-4-oxobut-2-enoic acid

C15H24N2O4S2 — CID 44609293

IUPAC(E)-4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]-2-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C\C(=O)NCCNC(=O)CCCCC1CCSS1)C(=O)O
InChIInChI=1S/C15H24N2O4S2/c1-11(15(20)21)10-14(19)17-8-7-16-13(18)5-3-2-4-12-6-9-22-23-12/h10,12H,2-9H2,1H3,(H,16,18)(H,17,19)(H,20,21)/b11-10+
InChIKeyRVJVBBOUMMKBGV-ZHACJKMWSA-N
MW360.50 g/mol
LogP1.96
Rot. Bonds10

About (E)-4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]-2-methyl-4-oxobut-2-enoic acid

(E)-4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]-2-methyl-4-oxobut-2-enoic acid (PubChem CID 44609293) has the molecular formula C15H24N2O4S2 and a molecular weight of 360.50 g/mol. Its IUPAC name is (E)-4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]-2-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]-2-methyl-4-oxobut-2-enoic acid
PubChem CID44609293
Molecular FormulaC15H24N2O4S2
Molecular Weight360.50 g/mol
Exact Mass360.12
IUPAC Name(E)-4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]-2-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C\C(=O)NCCNC(=O)CCCCC1CCSS1)C(=O)O
InChIInChI=1S/C15H24N2O4S2/c1-11(15(20)21)10-14(19)17-8-7-16-13(18)5-3-2-4-12-6-9-22-23-12/h10,12H,2-9H2,1H3,(H,16,18)(H,17,19)(H,20,21)/b11-10+
InChIKeyRVJVBBOUMMKBGV-ZHACJKMWSA-N
XLogP1.96
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[(3S)-dithiolan-3-yl]-N-(3-hydroxypropyl)pentanamide
CID 96544742
5-(dithiolan-3-yl)-N-[2-[(2-hydroxyacetyl)amino]ethyl]pentanamide
CID 87772162
9-(dithiolan-3-yl)-N-[3-(2-methylprop-2-enoylamino)propyl]nonanamide
CID 118143890
2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethylcarbamic acid
CID 154463574
5-[(3R)-dithiolan-3-yl]-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 99737286
N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 123764895
3-[5-(dithiolan-3-yl)pentanoylamino]propane-1-sulfonic acid
CID 91864609
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 77078205
N-[2-(2-aminoethoxy)ethyl]-5-(dithiolan-3-yl)pentanamide
CID 118421599
2-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 165344082
5-(dithiolan-3-yl)-N-[3-(4-methylpyridin-1-ium-1-yl)propyl]pentanamide
CID 88945486
5-(dithiolan-3-yl)-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]pentanamide
CID 91757887

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]-2-methyl-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]-2-methyl-4-oxobut-2-enoic acid (CID 44609293) is (E)-4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]-2-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]-2-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]-2-methyl-4-oxobut-2-enoic acid is C/C(=C\C(=O)NCCNC(=O)CCCCC1CCSS1)C(=O)O.
What is the InChIKey of (E)-4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]-2-methyl-4-oxobut-2-enoic acid?
The InChIKey is RVJVBBOUMMKBGV-ZHACJKMWSA-N. The full InChI is InChI=1S/C15H24N2O4S2/c1-11(15(20)21)10-14(19)17-8-7-16-13(18)5-3-2-4-12-6-9-22-23-12/h10,12H,2-9H2,1H3,(H,16,18)(H,17,19)(H,20,21)/b11-10+.
What are the key properties of (E)-4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]-2-methyl-4-oxobut-2-enoic acid?
(E)-4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]-2-methyl-4-oxobut-2-enoic acid has a molecular weight of 360.50 g/mol, XLogP of 1.96, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]-2-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 44609293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).