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

C19H23F2N3O4 — CID 70073751

IUPAC2-[[2-carboxy-2-[3-[(2,3-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NCC(C(=O)O)c1cncn1Cc1cccc(F)c1F)C(=O)O
InChIInChI=1S/C19H23F2N3O4/c1-11(2)6-15(19(27)28)23-7-13(18(25)26)16-8-22-10-24(16)9-12-4-3-5-14(20)17(12)21/h3-5,8,10-11,13,15,23H,6-7,9H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyTVXQKDFJOZTAJW-UHFFFAOYSA-N
MW395.41 g/mol
LogP2.47
Rot. Bonds10

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

2-[[2-carboxy-2-[3-[(2,3-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid (PubChem CID 70073751) has the molecular formula C19H23F2N3O4 and a molecular weight of 395.41 g/mol. Its IUPAC name is 2-[[2-carboxy-2-[3-[(2,3-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-carboxy-2-[3-[(2,3-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
PubChem CID70073751
Molecular FormulaC19H23F2N3O4
Molecular Weight395.41 g/mol
Exact Mass395.17
IUPAC Name2-[[2-carboxy-2-[3-[(2,3-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NCC(C(=O)O)c1cncn1Cc1cccc(F)c1F)C(=O)O
InChIInChI=1S/C19H23F2N3O4/c1-11(2)6-15(19(27)28)23-7-13(18(25)26)16-8-22-10-24(16)9-12-4-3-5-14(20)17(12)21/h3-5,8,10-11,13,15,23H,6-7,9H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyTVXQKDFJOZTAJW-UHFFFAOYSA-N
XLogP2.47
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[2-carboxy-2-[3-[(2,3-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

Mln-4760
CID 448281
2-{1-Carboxy-2-[3-(3,5-dichloro-benzyl)-3h-imidazol-4-yl]-ethylamino}-4-methyl-pentanoic acid
CID 9954278
methyl (2S)-2-(benzylamino)-3-(1H-imidazol-4-yl)propanoate
CID 7017202
2-[[2-[[(2s)-3-(3h-Imidazol-4-Yl)-1-Methoxy-1-Oxo-Propan-2-Yl]amino]-2-Oxo-Ethyl]-(Phenylmethyl)amino]ethanoic Acid
CID 53378106
(2S)-2-{[(1S)-1-carboxy-2-{1-[(3,5-dimethylphenyl)methyl]-1H-imidazol-5-yl}ethyl]amino}-4-methylpentanoic acid
CID 24776247
(S)-2-(2-aminoethylamino)-3-(1-benzyl-1H-imidazol-4-yl)propanoic acid
CID 23730941
2-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 25174133
(2R)-2-{[(1S)-1-carboxy-2-{1-[(3,5-dichlorophenyl)methyl]-1H-imidazol-5-yl}ethyl]amino}-4-methylpentanoic acid
CID 58580621
Bn-N(EtO2H)Gly-His-NHMe
CID 67422343
N-[(1,1-Dimethylethoxy)carbonyl]-1-(phenylmethyl)-L-histidine
CID 6993429
hippuryl-L-histidyl-L-leucine
CID 94418
(2S)-2-{[(1S)-2-(1-benzyl-1H-imidazol-5-yl)-1-carboxyethyl]amino}butanoic acid
CID 24776237

Frequently Asked Questions

What is the IUPAC name of 2-[[2-carboxy-2-[3-[(2,3-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-carboxy-2-[3-[(2,3-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid (CID 70073751) is 2-[[2-carboxy-2-[3-[(2,3-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-carboxy-2-[3-[(2,3-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-carboxy-2-[3-[(2,3-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid is CC(C)CC(NCC(C(=O)O)c1cncn1Cc1cccc(F)c1F)C(=O)O.
What is the InChIKey of 2-[[2-carboxy-2-[3-[(2,3-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The InChIKey is TVXQKDFJOZTAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O4/c1-11(2)6-15(19(27)28)23-7-13(18(25)26)16-8-22-10-24(16)9-12-4-3-5-14(20)17(12)21/h3-5,8,10-11,13,15,23H,6-7,9H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2-[[2-carboxy-2-[3-[(2,3-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
2-[[2-carboxy-2-[3-[(2,3-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid has a molecular weight of 395.41 g/mol, XLogP of 2.47, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-carboxy-2-[3-[(2,3-difluorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 70073751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).