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

C18H31N3O6 — CID 13456368

IUPAC(4S)-3-[(2R)-2-[[(1S)-1-carboxynonyl]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)O
InChIInChI=1S/C18H31N3O6/c1-4-5-6-7-8-9-10-13(16(23)24)19-12(2)15(22)21-14(17(25)26)11-20(3)18(21)27/h12-14,19H,4-11H2,1-3H3,(H,23,24)(H,25,26)/t12-,13+,14+/m1/s1
InChIKeyUERNDUXVRTZBPS-RDBSUJKOSA-N
MW385.46 g/mol
LogP1.52
Rot. Bonds12

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

(4S)-3-[(2R)-2-[[(1S)-1-carboxynonyl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid (PubChem CID 13456368) has the molecular formula C18H31N3O6 and a molecular weight of 385.46 g/mol. Its IUPAC name is (4S)-3-[(2R)-2-[[(1S)-1-carboxynonyl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-3-[(2R)-2-[[(1S)-1-carboxynonyl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
PubChem CID13456368
Molecular FormulaC18H31N3O6
Molecular Weight385.46 g/mol
Exact Mass385.22
IUPAC Name(4S)-3-[(2R)-2-[[(1S)-1-carboxynonyl]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)O
InChIInChI=1S/C18H31N3O6/c1-4-5-6-7-8-9-10-13(16(23)24)19-12(2)15(22)21-14(17(25)26)11-20(3)18(21)27/h12-14,19H,4-11H2,1-3H3,(H,23,24)(H,25,26)/t12-,13+,14+/m1/s1
InChIKeyUERNDUXVRTZBPS-RDBSUJKOSA-N
XLogP1.52
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.52
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)-3-[(2R)-2-[[(1S)-1-carboxynonyl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid?
The IUPAC name of (4S)-3-[(2R)-2-[[(1S)-1-carboxynonyl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid (CID 13456368) is (4S)-3-[(2R)-2-[[(1S)-1-carboxynonyl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid.
What is the SMILES notation for (4S)-3-[(2R)-2-[[(1S)-1-carboxynonyl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid?
The canonical SMILES for (4S)-3-[(2R)-2-[[(1S)-1-carboxynonyl]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)O.
What is the InChIKey of (4S)-3-[(2R)-2-[[(1S)-1-carboxynonyl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid?
The InChIKey is UERNDUXVRTZBPS-RDBSUJKOSA-N. The full InChI is InChI=1S/C18H31N3O6/c1-4-5-6-7-8-9-10-13(16(23)24)19-12(2)15(22)21-14(17(25)26)11-20(3)18(21)27/h12-14,19H,4-11H2,1-3H3,(H,23,24)(H,25,26)/t12-,13+,14+/m1/s1.
What are the key properties of (4S)-3-[(2R)-2-[[(1S)-1-carboxynonyl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid?
(4S)-3-[(2R)-2-[[(1S)-1-carboxynonyl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid has a molecular weight of 385.46 g/mol, XLogP of 1.52, 12 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]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid is sourced from PubChem (CID 13456368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).