(2S)-2-[[(1S)-1-carboxy-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid

C20H24F3N3O5 — CID 24776242

IUPAC(2S)-2-[[(1S)-1-carboxy-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](N[C@@H](Cc1cncn1Cc1ccc(OC(F)(F)F)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C20H24F3N3O5/c1-12(2)7-16(18(27)28)25-17(19(29)30)8-14-9-24-11-26(14)10-13-3-5-15(6-4-13)31-20(21,22)23/h3-6,9,11-12,16-17,25H,7-8,10H2,1-2H3,(H,27,28)(H,29,30)/t16-,17-/m0/s1
InChIKeyINDKXZFFGBWLQS-IRXDYDNUSA-N
MW443.42 g/mol
LogP2.91
Rot. Bonds11

About (2S)-2-[[(1S)-1-carboxy-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid

(2S)-2-[[(1S)-1-carboxy-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid (PubChem CID 24776242) has the molecular formula C20H24F3N3O5 and a molecular weight of 443.42 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
PubChem CID24776242
Molecular FormulaC20H24F3N3O5
Molecular Weight443.42 g/mol
Exact Mass443.17
IUPAC Name(2S)-2-[[(1S)-1-carboxy-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](N[C@@H](Cc1cncn1Cc1ccc(OC(F)(F)F)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C20H24F3N3O5/c1-12(2)7-16(18(27)28)25-17(19(29)30)8-14-9-24-11-26(14)10-13-3-5-15(6-4-13)31-20(21,22)23/h3-6,9,11-12,16-17,25H,7-8,10H2,1-2H3,(H,27,28)(H,29,30)/t16-,17-/m0/s1
InChIKeyINDKXZFFGBWLQS-IRXDYDNUSA-N
XLogP2.91
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid (CID 24776242) is (2S)-2-[[(1S)-1-carboxy-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1ccc(OC(F)(F)F)cc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
The InChIKey is INDKXZFFGBWLQS-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H24F3N3O5/c1-12(2)7-16(18(27)28)25-17(19(29)30)8-14-9-24-11-26(14)10-13-3-5-15(6-4-13)31-20(21,22)23/h3-6,9,11-12,16-17,25H,7-8,10H2,1-2H3,(H,27,28)(H,29,30)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(1S)-1-carboxy-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid has a molecular weight of 443.42 g/mol, XLogP of 2.91, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 24776242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).