(4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxynonyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid

C24H35N3O6 — CID 13456375

IUPAC(4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxynonyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid
SMILESCCCCCCCC[C@H](N[C@@H](C)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O)C(=O)O
InChIInChI=1S/C24H35N3O6/c1-3-4-5-6-7-11-14-19(22(29)30)25-17(2)21(28)27-20(23(31)32)16-26(24(27)33)15-18-12-9-8-10-13-18/h8-10,12-13,17,19-20,25H,3-7,11,14-16H2,1-2H3,(H,29,30)(H,31,32)/t17-,19-,20-/m0/s1
InChIKeyCKNHXDLZEFXBNR-IHPCNDPISA-N
MW461.56 g/mol
LogP3.09
Rot. Bonds14

About (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxynonyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid

(4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxynonyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid (PubChem CID 13456375) has the molecular formula C24H35N3O6 and a molecular weight of 461.56 g/mol. Its IUPAC name is (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxynonyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxynonyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid
PubChem CID13456375
Molecular FormulaC24H35N3O6
Molecular Weight461.56 g/mol
Exact Mass461.25
IUPAC Name(4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxynonyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid
SMILESCCCCCCCC[C@H](N[C@@H](C)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O)C(=O)O
InChIInChI=1S/C24H35N3O6/c1-3-4-5-6-7-11-14-19(22(29)30)25-17(2)21(28)27-20(23(31)32)16-26(24(27)33)15-18-12-9-8-10-13-18/h8-10,12-13,17,19-20,25H,3-7,11,14-16H2,1-2H3,(H,29,30)(H,31,32)/t17-,19-,20-/m0/s1
InChIKeyCKNHXDLZEFXBNR-IHPCNDPISA-N
XLogP3.09
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.09
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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Frequently Asked Questions

What is the IUPAC name of (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxynonyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid?
The IUPAC name of (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxynonyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid (CID 13456375) is (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxynonyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid.
What is the SMILES notation for (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxynonyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid?
The canonical SMILES for (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxynonyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid is CCCCCCCC[C@H](N[C@@H](C)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O)C(=O)O.
What is the InChIKey of (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxynonyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid?
The InChIKey is CKNHXDLZEFXBNR-IHPCNDPISA-N. The full InChI is InChI=1S/C24H35N3O6/c1-3-4-5-6-7-11-14-19(22(29)30)25-17(2)21(28)27-20(23(31)32)16-26(24(27)33)15-18-12-9-8-10-13-18/h8-10,12-13,17,19-20,25H,3-7,11,14-16H2,1-2H3,(H,29,30)(H,31,32)/t17-,19-,20-/m0/s1.
What are the key properties of (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxynonyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid?
(4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxynonyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid has a molecular weight of 461.56 g/mol, XLogP of 3.09, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxynonyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid is sourced from PubChem (CID 13456375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).