2-[[(1S)-1-carboxy-2-[3-[(2,3-difluorophenyl)methyl]-1H-imidazol-3-ium-4-yl]ethyl]amino]-4-methylpentanoic acid

C19H24F2N3O4+ — CID 59100934

IUPAC2-[[(1S)-1-carboxy-2-[3-[(2,3-difluorophenyl)methyl]-1H-imidazol-3-ium-4-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(N[C@@H](Cc1c[nH]c[n+]1Cc1cccc(F)c1F)C(=O)O)C(=O)O
InChIInChI=1S/C19H23F2N3O4/c1-11(2)6-15(18(25)26)23-16(19(27)28)7-13-8-22-10-24(13)9-12-4-3-5-14(20)17(12)21/h3-5,8,10-11,15-16,23H,6-7,9H2,1-2H3,(H2,25,26,27,28)/p+1/t15?,16-/m0/s1
InChIKeyURSLCQMGUINWGD-LYKKTTPLSA-O
MW396.41 g/mol
LogP1.71
Rot. Bonds10

About 2-[[(1S)-1-carboxy-2-[3-[(2,3-difluorophenyl)methyl]-1H-imidazol-3-ium-4-yl]ethyl]amino]-4-methylpentanoic acid

2-[[(1S)-1-carboxy-2-[3-[(2,3-difluorophenyl)methyl]-1H-imidazol-3-ium-4-yl]ethyl]amino]-4-methylpentanoic acid (PubChem CID 59100934) has the molecular formula C19H24F2N3O4+ and a molecular weight of 396.41 g/mol. Its IUPAC name is 2-[[(1S)-1-carboxy-2-[3-[(2,3-difluorophenyl)methyl]-1H-imidazol-3-ium-4-yl]ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(1S)-1-carboxy-2-[3-[(2,3-difluorophenyl)methyl]-1H-imidazol-3-ium-4-yl]ethyl]amino]-4-methylpentanoic acid
PubChem CID59100934
Molecular FormulaC19H24F2N3O4+
Molecular Weight396.41 g/mol
Exact Mass396.17
IUPAC Name2-[[(1S)-1-carboxy-2-[3-[(2,3-difluorophenyl)methyl]-1H-imidazol-3-ium-4-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(N[C@@H](Cc1c[nH]c[n+]1Cc1cccc(F)c1F)C(=O)O)C(=O)O
InChIInChI=1S/C19H23F2N3O4/c1-11(2)6-15(18(25)26)23-16(19(27)28)7-13-8-22-10-24(13)9-12-4-3-5-14(20)17(12)21/h3-5,8,10-11,15-16,23H,6-7,9H2,1-2H3,(H2,25,26,27,28)/p+1/t15?,16-/m0/s1
InChIKeyURSLCQMGUINWGD-LYKKTTPLSA-O
XLogP1.71
TPSA106.30 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-carboxy-2-[3-[(2,3-difluorophenyl)methyl]-1H-imidazol-3-ium-4-yl]ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[(1S)-1-carboxy-2-[3-[(2,3-difluorophenyl)methyl]-1H-imidazol-3-ium-4-yl]ethyl]amino]-4-methylpentanoic acid (CID 59100934) is 2-[[(1S)-1-carboxy-2-[3-[(2,3-difluorophenyl)methyl]-1H-imidazol-3-ium-4-yl]ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(1S)-1-carboxy-2-[3-[(2,3-difluorophenyl)methyl]-1H-imidazol-3-ium-4-yl]ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(1S)-1-carboxy-2-[3-[(2,3-difluorophenyl)methyl]-1H-imidazol-3-ium-4-yl]ethyl]amino]-4-methylpentanoic acid is CC(C)CC(N[C@@H](Cc1c[nH]c[n+]1Cc1cccc(F)c1F)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[(1S)-1-carboxy-2-[3-[(2,3-difluorophenyl)methyl]-1H-imidazol-3-ium-4-yl]ethyl]amino]-4-methylpentanoic acid?
The InChIKey is URSLCQMGUINWGD-LYKKTTPLSA-O. The full InChI is InChI=1S/C19H23F2N3O4/c1-11(2)6-15(18(25)26)23-16(19(27)28)7-13-8-22-10-24(13)9-12-4-3-5-14(20)17(12)21/h3-5,8,10-11,15-16,23H,6-7,9H2,1-2H3,(H2,25,26,27,28)/p+1/t15?,16-/m0/s1.
What are the key properties of 2-[[(1S)-1-carboxy-2-[3-[(2,3-difluorophenyl)methyl]-1H-imidazol-3-ium-4-yl]ethyl]amino]-4-methylpentanoic acid?
2-[[(1S)-1-carboxy-2-[3-[(2,3-difluorophenyl)methyl]-1H-imidazol-3-ium-4-yl]ethyl]amino]-4-methylpentanoic acid has a molecular weight of 396.41 g/mol, XLogP of 1.71, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-carboxy-2-[3-[(2,3-difluorophenyl)methyl]-1H-imidazol-3-ium-4-yl]ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 59100934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).