2-[2-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-5-yl]-3-phenylpropanoic acid

C20H19N3O4 — CID 118472004

IUPAC2-[2-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-5-yl]-3-phenylpropanoic acid
SMILESCOC(=O)Nc1ccc(-c2ncc(C(Cc3ccccc3)C(=O)O)[nH]2)cc1
InChIInChI=1S/C20H19N3O4/c1-27-20(26)22-15-9-7-14(8-10-15)18-21-12-17(23-18)16(19(24)25)11-13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H,21,23)(H,22,26)(H,24,25)
InChIKeyUQWAFVPLYJQZTK-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.67
Rot. Bonds6

About 2-[2-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-5-yl]-3-phenylpropanoic acid

2-[2-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-5-yl]-3-phenylpropanoic acid (PubChem CID 118472004) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 2-[2-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-5-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[2-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-5-yl]-3-phenylpropanoic acid
PubChem CID118472004
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name2-[2-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-5-yl]-3-phenylpropanoic acid
SMILESCOC(=O)Nc1ccc(-c2ncc(C(Cc3ccccc3)C(=O)O)[nH]2)cc1
InChIInChI=1S/C20H19N3O4/c1-27-20(26)22-15-9-7-14(8-10-15)18-21-12-17(23-18)16(19(24)25)11-13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H,21,23)(H,22,26)(H,24,25)
InChIKeyUQWAFVPLYJQZTK-UHFFFAOYSA-N
XLogP3.67
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-[4-[5-[1-[(4aS)-10-chloro-11-fluoro-6-oxo-1,3,4,4a,7,11b-hexahydropyrido[4,3-d][3,1]benzoxazepin-2-yl]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-2-yl]phenyl]carbamate
CID 144951151
methyl N-[4-[6-(1-amino-2-phenylethyl)pyridazin-4-yl]phenyl]carbamate
CID 66698709
methyl N-[4-[5-(1-amino-2-phenylethyl)-6-oxo-1H-pyridazin-3-yl]phenyl]carbamate
CID 66698589
benzyl N-[(1S)-1-[2-(4-nitrophenyl)-1H-imidazol-5-yl]-2-phenylethyl]carbamate
CID 71595905
tert-butyl N-[2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-phenylethyl]carbamate
CID 77201538
methyl N-[4-[6-[(1S)-1-amino-2-phenylethyl]-3-chloropyridazin-4-yl]phenyl]carbamate
CID 87114207
methyl N-[4-[[1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamoyl]phenyl]carbamate
CID 129210060
2-bromo-N-(4-methylphenyl)-3-phenylpropanamide
CID 43845154
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-phenyl-1H-imidazole-5-carboxamide
CID 25148045
methyl N-[4-[2-[(2S)-2-amino-2-phenylethyl]-4-pyridinyl]phenyl]carbamate
CID 69154506
butane;methyl N-(4-methylphenyl)carbamate
CID 155739087
(2-phenyl-1H-imidazol-5-yl)methanediol
CID 70125752

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-5-yl]-3-phenylpropanoic acid?
The IUPAC name of 2-[2-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-5-yl]-3-phenylpropanoic acid (CID 118472004) is 2-[2-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-5-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[2-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-5-yl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[2-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-5-yl]-3-phenylpropanoic acid is COC(=O)Nc1ccc(-c2ncc(C(Cc3ccccc3)C(=O)O)[nH]2)cc1.
What is the InChIKey of 2-[2-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-5-yl]-3-phenylpropanoic acid?
The InChIKey is UQWAFVPLYJQZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-27-20(26)22-15-9-7-14(8-10-15)18-21-12-17(23-18)16(19(24)25)11-13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H,21,23)(H,22,26)(H,24,25).
What are the key properties of 2-[2-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-5-yl]-3-phenylpropanoic acid?
2-[2-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-5-yl]-3-phenylpropanoic acid has a molecular weight of 365.39 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-5-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 118472004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).