(2S)-2-[[4-(2-imidazol-1-ylethoxy)-2-phenylbenzoyl]amino]-4-methylpentanoic acid

C24H27N3O4 — CID 10693478

IUPAC(2S)-2-[[4-(2-imidazol-1-ylethoxy)-2-phenylbenzoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc(OCCn2ccnc2)cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C24H27N3O4/c1-17(2)14-22(24(29)30)26-23(28)20-9-8-19(31-13-12-27-11-10-25-16-27)15-21(20)18-6-4-3-5-7-18/h3-11,15-17,22H,12-14H2,1-2H3,(H,26,28)(H,29,30)/t22-/m0/s1
InChIKeyCNHFDLPFXKHRKU-QFIPXVFZSA-N
MW421.50 g/mol
LogP3.86
Rot. Bonds10

About (2S)-2-[[4-(2-imidazol-1-ylethoxy)-2-phenylbenzoyl]amino]-4-methylpentanoic acid

(2S)-2-[[4-(2-imidazol-1-ylethoxy)-2-phenylbenzoyl]amino]-4-methylpentanoic acid (PubChem CID 10693478) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is (2S)-2-[[4-(2-imidazol-1-ylethoxy)-2-phenylbenzoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(2-imidazol-1-ylethoxy)-2-phenylbenzoyl]amino]-4-methylpentanoic acid
PubChem CID10693478
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name(2S)-2-[[4-(2-imidazol-1-ylethoxy)-2-phenylbenzoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc(OCCn2ccnc2)cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C24H27N3O4/c1-17(2)14-22(24(29)30)26-23(28)20-9-8-19(31-13-12-27-11-10-25-16-27)15-21(20)18-6-4-3-5-7-18/h3-11,15-17,22H,12-14H2,1-2H3,(H,26,28)(H,29,30)/t22-/m0/s1
InChIKeyCNHFDLPFXKHRKU-QFIPXVFZSA-N
XLogP3.86
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(2-imidazol-1-ylethoxy)-2-phenylbenzoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[4-(2-imidazol-1-ylethoxy)-2-phenylbenzoyl]amino]-4-methylpentanoic acid (CID 10693478) is (2S)-2-[[4-(2-imidazol-1-ylethoxy)-2-phenylbenzoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[4-(2-imidazol-1-ylethoxy)-2-phenylbenzoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[4-(2-imidazol-1-ylethoxy)-2-phenylbenzoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)c1ccc(OCCn2ccnc2)cc1-c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(2-imidazol-1-ylethoxy)-2-phenylbenzoyl]amino]-4-methylpentanoic acid?
The InChIKey is CNHFDLPFXKHRKU-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-17(2)14-22(24(29)30)26-23(28)20-9-8-19(31-13-12-27-11-10-25-16-27)15-21(20)18-6-4-3-5-7-18/h3-11,15-17,22H,12-14H2,1-2H3,(H,26,28)(H,29,30)/t22-/m0/s1.
What are the key properties of (2S)-2-[[4-(2-imidazol-1-ylethoxy)-2-phenylbenzoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[4-(2-imidazol-1-ylethoxy)-2-phenylbenzoyl]amino]-4-methylpentanoic acid has a molecular weight of 421.50 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(2-imidazol-1-ylethoxy)-2-phenylbenzoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 10693478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).