3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-imidazol-1-ylphenyl)propanoic acid

C27H27N3O2 — CID 135366005

IUPAC3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-imidazol-1-ylphenyl)propanoic acid
SMILESC[C@H](c1ccccc1)N(Cc1ccccc1)C(CC(=O)O)c1cccc(-n2ccnc2)c1
InChIInChI=1S/C27H27N3O2/c1-21(23-11-6-3-7-12-23)30(19-22-9-4-2-5-10-22)26(18-27(31)32)24-13-8-14-25(17-24)29-16-15-28-20-29/h2-17,20-21,26H,18-19H2,1H3,(H,31,32)/t21-,26?/m1/s1
InChIKeyHGSDQVZZJQQNEV-OSMGYRLQSA-N
MW425.53 g/mol
LogP5.65
Rot. Bonds9

About 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-imidazol-1-ylphenyl)propanoic acid

3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-imidazol-1-ylphenyl)propanoic acid (PubChem CID 135366005) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-imidazol-1-ylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-imidazol-1-ylphenyl)propanoic acid
PubChem CID135366005
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-imidazol-1-ylphenyl)propanoic acid
SMILESC[C@H](c1ccccc1)N(Cc1ccccc1)C(CC(=O)O)c1cccc(-n2ccnc2)c1
InChIInChI=1S/C27H27N3O2/c1-21(23-11-6-3-7-12-23)30(19-22-9-4-2-5-10-22)26(18-27(31)32)24-13-8-14-25(17-24)29-16-15-28-20-29/h2-17,20-21,26H,18-19H2,1H3,(H,31,32)/t21-,26?/m1/s1
InChIKeyHGSDQVZZJQQNEV-OSMGYRLQSA-N
XLogP5.65
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-imidazol-1-ylphenyl)propanoic acid?
The IUPAC name of 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-imidazol-1-ylphenyl)propanoic acid (CID 135366005) is 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-imidazol-1-ylphenyl)propanoic acid.
What is the SMILES notation for 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-imidazol-1-ylphenyl)propanoic acid?
The canonical SMILES for 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-imidazol-1-ylphenyl)propanoic acid is C[C@H](c1ccccc1)N(Cc1ccccc1)C(CC(=O)O)c1cccc(-n2ccnc2)c1.
What is the InChIKey of 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-imidazol-1-ylphenyl)propanoic acid?
The InChIKey is HGSDQVZZJQQNEV-OSMGYRLQSA-N. The full InChI is InChI=1S/C27H27N3O2/c1-21(23-11-6-3-7-12-23)30(19-22-9-4-2-5-10-22)26(18-27(31)32)24-13-8-14-25(17-24)29-16-15-28-20-29/h2-17,20-21,26H,18-19H2,1H3,(H,31,32)/t21-,26?/m1/s1.
What are the key properties of 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-imidazol-1-ylphenyl)propanoic acid?
3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-imidazol-1-ylphenyl)propanoic acid has a molecular weight of 425.53 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-imidazol-1-ylphenyl)propanoic acid is sourced from PubChem (CID 135366005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).