(4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid

C20H35N3O6 — CID 13456353

IUPAC(4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
SMILESCCCCCCCC[C@H](N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O)C(=O)OCC
InChIInChI=1S/C20H35N3O6/c1-5-7-8-9-10-11-12-15(19(27)29-6-2)21-14(3)17(24)23-16(18(25)26)13-22(4)20(23)28/h14-16,21H,5-13H2,1-4H3,(H,25,26)/t14-,15-,16-/m0/s1
InChIKeyITHJRJBUTDRAMW-JYJNAYRXSA-N
MW413.52 g/mol
LogP1.99
Rot. Bonds13

About (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid

(4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid (PubChem CID 13456353) has the molecular formula C20H35N3O6 and a molecular weight of 413.52 g/mol. Its IUPAC name is (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
PubChem CID13456353
Molecular FormulaC20H35N3O6
Molecular Weight413.52 g/mol
Exact Mass413.25
IUPAC Name(4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
SMILESCCCCCCCC[C@H](N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O)C(=O)OCC
InChIInChI=1S/C20H35N3O6/c1-5-7-8-9-10-11-12-15(19(27)29-6-2)21-14(3)17(24)23-16(18(25)26)13-22(4)20(23)28/h14-16,21H,5-13H2,1-4H3,(H,25,26)/t14-,15-,16-/m0/s1
InChIKeyITHJRJBUTDRAMW-JYJNAYRXSA-N
XLogP1.99
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(1-Carboxy-nonylamino)-propionyl]-1-methyl-2-oxo-imidazolidine-4-carboxylic acid
CID 13456366
3-[2-(1-Carboxy-nonylamino)-butyryl]-1-methyl-2-oxo-imidazolidine-4-carboxylic acid
CID 13456399
(4S)-3-[(2R)-2-[[(1S)-1-carboxynonyl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 13456368
6-Carboxyhexyl-5-octylhydantoin
CID 12788656
6-amino-2-[[(6R)-5-oxo-1-oxa-4-azacyclotetradec-6-yl]carbamoylamino]hexanoic acid
CID 133081483
ethyl (4R,5R)-4-(hydroxymethyl)-5-(6-methoxy-6-oxohexanoyl)-2-oxoimidazolidine-1-carboxylate
CID 135026251
ethyl (5R)-4-(hydroxymethyl)-5-(6-methoxy-6-oxohexanoyl)-2-oxoimidazolidine-1-carboxylate
CID 135026555
5-(6-Carboxyhexyl)-1-(3-hydroxyoctyl)hydantoin
CID 12773658
5-Dibutoxymethyl-1-(6-ethoxycarbonylhexyl)hydantoin
CID 12788620
7-[5-(Dibutoxymethyl)-2,4-dioxoimidazolidin-1-yl]heptanoic acid
CID 12788621
7-[3-(3-Hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid
CID 12788630
7-[2,5-Dioxo-3-(4-propoxybutyl)imidazolidin-4-yl]heptanoic acid
CID 12788634

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid?
The IUPAC name of (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid (CID 13456353) is (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid.
What is the SMILES notation for (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid?
The canonical SMILES for (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid is CCCCCCCC[C@H](N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O)C(=O)OCC.
What is the InChIKey of (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid?
The InChIKey is ITHJRJBUTDRAMW-JYJNAYRXSA-N. The full InChI is InChI=1S/C20H35N3O6/c1-5-7-8-9-10-11-12-15(19(27)29-6-2)21-14(3)17(24)23-16(18(25)26)13-22(4)20(23)28/h14-16,21H,5-13H2,1-4H3,(H,25,26)/t14-,15-,16-/m0/s1.
What are the key properties of (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid?
(4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid has a molecular weight of 413.52 g/mol, XLogP of 1.99, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid is sourced from PubChem (CID 13456353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).