(4S)-3-[(2R)-2-[[(1S)-1-carboxynonyl]amino]butanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid

C19H33N3O6 — CID 13456400

IUPAC(4S)-3-[(2R)-2-[[(1S)-1-carboxynonyl]amino]butanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
SMILESCCCCCCCC[C@H](N[C@H](CC)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O)C(=O)O
InChIInChI=1S/C19H33N3O6/c1-4-6-7-8-9-10-11-14(17(24)25)20-13(5-2)16(23)22-15(18(26)27)12-21(3)19(22)28/h13-15,20H,4-12H2,1-3H3,(H,24,25)(H,26,27)/t13-,14+,15+/m1/s1
InChIKeyPVTGPGODYMYICV-ILXRZTDVSA-N
MW399.49 g/mol
LogP1.91
Rot. Bonds13

About (4S)-3-[(2R)-2-[[(1S)-1-carboxynonyl]amino]butanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid

(4S)-3-[(2R)-2-[[(1S)-1-carboxynonyl]amino]butanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid (PubChem CID 13456400) has the molecular formula C19H33N3O6 and a molecular weight of 399.49 g/mol. Its IUPAC name is (4S)-3-[(2R)-2-[[(1S)-1-carboxynonyl]amino]butanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-3-[(2R)-2-[[(1S)-1-carboxynonyl]amino]butanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
PubChem CID13456400
Molecular FormulaC19H33N3O6
Molecular Weight399.49 g/mol
Exact Mass399.24
IUPAC Name(4S)-3-[(2R)-2-[[(1S)-1-carboxynonyl]amino]butanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
SMILESCCCCCCCC[C@H](N[C@H](CC)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O)C(=O)O
InChIInChI=1S/C19H33N3O6/c1-4-6-7-8-9-10-11-14(17(24)25)20-13(5-2)16(23)22-15(18(26)27)12-21(3)19(22)28/h13-15,20H,4-12H2,1-3H3,(H,24,25)(H,26,27)/t13-,14+,15+/m1/s1
InChIKeyPVTGPGODYMYICV-ILXRZTDVSA-N
XLogP1.91
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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
N-(8-amino-1-carboxyoctyl)-alanyl-proline
CID 5487171
3-[2-(1-Ethoxycarbonyl-nonylamino)-propionyl]-1-methyl-2-oxo-imidazolidine-4-carboxylic acid
CID 13456353
(4S)-3-[(2R)-2-[[(1S)-1-carboxynonyl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 13456368
6-Carboxyhexyl-5-octylhydantoin
CID 12788656
[1-Carboxy-2-(dodecanoylamino)butyl]-trimethylazanium
CID 21871781
1-[2-[(8-Amino-1-carboxyoctyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 15927695
(2S)-1-[(2S)-2-[(8-amino-1-carboxyoctyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 20832925
Hydantoin stearate
CID 66931522
(2S)-1-[(2S)-2-[[(1S)-1-carboxynonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 129650858
ethyl (4R,5R)-4-(hydroxymethyl)-5-(6-methoxy-6-oxohexanoyl)-2-oxoimidazolidine-1-carboxylate
CID 135026251

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2R)-2-[[(1S)-1-carboxynonyl]amino]butanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid?
The IUPAC name of (4S)-3-[(2R)-2-[[(1S)-1-carboxynonyl]amino]butanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid (CID 13456400) is (4S)-3-[(2R)-2-[[(1S)-1-carboxynonyl]amino]butanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid.
What is the SMILES notation for (4S)-3-[(2R)-2-[[(1S)-1-carboxynonyl]amino]butanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid?
The canonical SMILES for (4S)-3-[(2R)-2-[[(1S)-1-carboxynonyl]amino]butanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid is CCCCCCCC[C@H](N[C@H](CC)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O)C(=O)O.
What is the InChIKey of (4S)-3-[(2R)-2-[[(1S)-1-carboxynonyl]amino]butanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid?
The InChIKey is PVTGPGODYMYICV-ILXRZTDVSA-N. The full InChI is InChI=1S/C19H33N3O6/c1-4-6-7-8-9-10-11-14(17(24)25)20-13(5-2)16(23)22-15(18(26)27)12-21(3)19(22)28/h13-15,20H,4-12H2,1-3H3,(H,24,25)(H,26,27)/t13-,14+,15+/m1/s1.
What are the key properties of (4S)-3-[(2R)-2-[[(1S)-1-carboxynonyl]amino]butanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid?
(4S)-3-[(2R)-2-[[(1S)-1-carboxynonyl]amino]butanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid has a molecular weight of 399.49 g/mol, XLogP of 1.91, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2R)-2-[[(1S)-1-carboxynonyl]amino]butanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid is sourced from PubChem (CID 13456400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).