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

C18H32ClN3O6 — CID 13456367

IUPAC(4S)-3-[(2R)-2-[[(1S)-1-carboxynonyl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid;hydrochloride
SMILESCCCCCCCC[C@H](N[C@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O)C(=O)O.Cl
InChIInChI=1S/C18H31N3O6.ClH/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);1H/t12-,13+,14+;/m1./s1
InChIKeyJGXMGADVVHPZFA-UDYGKFQRSA-N
MW421.92 g/mol
LogP1.94
Rot. Bonds12

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

(4S)-3-[(2R)-2-[[(1S)-1-carboxynonyl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid;hydrochloride (PubChem CID 13456367) has the molecular formula C18H32ClN3O6 and a molecular weight of 421.92 g/mol. Its IUPAC name is (4S)-3-[(2R)-2-[[(1S)-1-carboxynonyl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(4S)-3-[(2R)-2-[[(1S)-1-carboxynonyl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid;hydrochloride
PubChem CID13456367
Molecular FormulaC18H32ClN3O6
Molecular Weight421.92 g/mol
Exact Mass421.20
IUPAC Name(4S)-3-[(2R)-2-[[(1S)-1-carboxynonyl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid;hydrochloride
SMILESCCCCCCCC[C@H](N[C@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O)C(=O)O.Cl
InChIInChI=1S/C18H31N3O6.ClH/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);1H/t12-,13+,14+;/m1./s1
InChIKeyJGXMGADVVHPZFA-UDYGKFQRSA-N
XLogP1.94
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.92
LogP ≤ 51.94
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;hydrochloride?
The IUPAC name of (4S)-3-[(2R)-2-[[(1S)-1-carboxynonyl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid;hydrochloride (CID 13456367) is (4S)-3-[(2R)-2-[[(1S)-1-carboxynonyl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for (4S)-3-[(2R)-2-[[(1S)-1-carboxynonyl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for (4S)-3-[(2R)-2-[[(1S)-1-carboxynonyl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid;hydrochloride is CCCCCCCC[C@H](N[C@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O)C(=O)O.Cl.
What is the InChIKey of (4S)-3-[(2R)-2-[[(1S)-1-carboxynonyl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid;hydrochloride?
The InChIKey is JGXMGADVVHPZFA-UDYGKFQRSA-N. The full InChI is InChI=1S/C18H31N3O6.ClH/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);1H/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;hydrochloride?
(4S)-3-[(2R)-2-[[(1S)-1-carboxynonyl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid;hydrochloride has a molecular weight of 421.92 g/mol, XLogP of 1.94, 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;hydrochloride is sourced from PubChem (CID 13456367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).