(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propanamide

C22H26N4O2 — CID 71458598

IUPAC(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H](C)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C22H26N4O2/c1-13-9-17(27)10-14(2)18(13)11-19(23)22(28)25-15(3)21-24-12-20(26-21)16-7-5-4-6-8-16/h4-10,12,15,19,27H,11,23H2,1-3H3,(H,24,26)(H,25,28)/t15-,19-/m0/s1
InChIKeyMPKSCXRJQWSUIH-KXBFYZLASA-N
MW378.48 g/mol
LogP3.15
Rot. Bonds6

About (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propanamide

(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propanamide (PubChem CID 71458598) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propanamide
PubChem CID71458598
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H](C)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C22H26N4O2/c1-13-9-17(27)10-14(2)18(13)11-19(23)22(28)25-15(3)21-24-12-20(26-21)16-7-5-4-6-8-16/h4-10,12,15,19,27H,11,23H2,1-3H3,(H,24,26)(H,25,28)/t15-,19-/m0/s1
InChIKeyMPKSCXRJQWSUIH-KXBFYZLASA-N
XLogP3.15
TPSA104.03 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propanamide?
The IUPAC name of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propanamide (CID 71458598) is (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propanamide?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propanamide is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H](C)c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propanamide?
The InChIKey is MPKSCXRJQWSUIH-KXBFYZLASA-N. The full InChI is InChI=1S/C22H26N4O2/c1-13-9-17(27)10-14(2)18(13)11-19(23)22(28)25-15(3)21-24-12-20(26-21)16-7-5-4-6-8-16/h4-10,12,15,19,27H,11,23H2,1-3H3,(H,24,26)(H,25,28)/t15-,19-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propanamide?
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propanamide has a molecular weight of 378.48 g/mol, XLogP of 3.15, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propanamide is sourced from PubChem (CID 71458598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).