(2S)-2-[[4-(2-imidazol-1-ylethyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C24H27N3O3S — CID 20622765

IUPAC(2S)-2-[[4-(2-imidazol-1-ylethyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(CCn2ccnc2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C24H27N3O3S/c1-17-5-3-4-6-19(17)21-15-18(9-12-27-13-11-25-16-27)7-8-20(21)23(28)26-22(24(29)30)10-14-31-2/h3-8,11,13,15-16,22H,9-10,12,14H2,1-2H3,(H,26,28)(H,29,30)/t22-/m0/s1
InChIKeyJGRNPBJNNBQZGQ-QFIPXVFZSA-N
MW437.57 g/mol
LogP4.04
Rot. Bonds10

About (2S)-2-[[4-(2-imidazol-1-ylethyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[4-(2-imidazol-1-ylethyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 20622765) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is (2S)-2-[[4-(2-imidazol-1-ylethyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(2-imidazol-1-ylethyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID20622765
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name(2S)-2-[[4-(2-imidazol-1-ylethyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(CCn2ccnc2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C24H27N3O3S/c1-17-5-3-4-6-19(17)21-15-18(9-12-27-13-11-25-16-27)7-8-20(21)23(28)26-22(24(29)30)10-14-31-2/h3-8,11,13,15-16,22H,9-10,12,14H2,1-2H3,(H,26,28)(H,29,30)/t22-/m0/s1
InChIKeyJGRNPBJNNBQZGQ-QFIPXVFZSA-N
XLogP4.04
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.04
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-ylethyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[4-(2-imidazol-1-ylethyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 20622765) is (2S)-2-[[4-(2-imidazol-1-ylethyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-(2-imidazol-1-ylethyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-(2-imidazol-1-ylethyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(CCn2ccnc2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(2-imidazol-1-ylethyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is JGRNPBJNNBQZGQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-17-5-3-4-6-19(17)21-15-18(9-12-27-13-11-25-16-27)7-8-20(21)23(28)26-22(24(29)30)10-14-31-2/h3-8,11,13,15-16,22H,9-10,12,14H2,1-2H3,(H,26,28)(H,29,30)/t22-/m0/s1.
What are the key properties of (2S)-2-[[4-(2-imidazol-1-ylethyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[4-(2-imidazol-1-ylethyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 437.57 g/mol, XLogP of 4.04, 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-ylethyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 20622765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).