2-amino-3-[3-(imidazol-1-ylmethyl)-4-propoxyphenyl]propanoic acid

C16H21N3O3 — CID 170880143

IUPAC2-amino-3-[3-(imidazol-1-ylmethyl)-4-propoxyphenyl]propanoic acid
SMILESCCCOc1ccc(CC(N)C(=O)O)cc1Cn1ccnc1
InChIInChI=1S/C16H21N3O3/c1-2-7-22-15-4-3-12(9-14(17)16(20)21)8-13(15)10-19-6-5-18-11-19/h3-6,8,11,14H,2,7,9-10,17H2,1H3,(H,20,21)
InChIKeyWOJVNWXTRINQQW-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.67
Rot. Bonds8

About 2-amino-3-[3-(imidazol-1-ylmethyl)-4-propoxyphenyl]propanoic acid

2-amino-3-[3-(imidazol-1-ylmethyl)-4-propoxyphenyl]propanoic acid (PubChem CID 170880143) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-amino-3-[3-(imidazol-1-ylmethyl)-4-propoxyphenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[3-(imidazol-1-ylmethyl)-4-propoxyphenyl]propanoic acid
PubChem CID170880143
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name2-amino-3-[3-(imidazol-1-ylmethyl)-4-propoxyphenyl]propanoic acid
SMILESCCCOc1ccc(CC(N)C(=O)O)cc1Cn1ccnc1
InChIInChI=1S/C16H21N3O3/c1-2-7-22-15-4-3-12(9-14(17)16(20)21)8-13(15)10-19-6-5-18-11-19/h3-6,8,11,14H,2,7,9-10,17H2,1H3,(H,20,21)
InChIKeyWOJVNWXTRINQQW-UHFFFAOYSA-N
XLogP1.67
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-[3-[(dimethylamino)methyl]-4-propoxyphenyl]propanoic acid
CID 170880144
2-amino-3-(3-ethoxy-4-propoxyphenyl)propanoic acid
CID 170879715
3-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881611
1-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]ethanone
CID 43233068
3-[4-ethoxy-3-(imidazol-1-ylmethyl)phenyl]-N,N-dimethylpropan-1-amine
CID 170866372
8-ethyl-5-[[3-(imidazol-1-ylmethyl)-4-propoxyphenyl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one
CID 110075463
2-amino-3-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]propanoic acid
CID 3897212
2-amino-N-(2-imidazol-1-ylethyl)-3-phenylpropanamide
CID 61325742
[4-(imidazol-1-ylmethyl)phenyl]methyl hydrogen carbonate
CID 137392132
2-amino-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 54846805
2-amino-3-(3,5-dihydroxy-4-propoxyphenyl)propanoic acid
CID 126487984
methyl 2-amino-3-[3-[(2-ethylimidazol-1-yl)methyl]-4-methoxyphenyl]propanoate
CID 170884510

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-(imidazol-1-ylmethyl)-4-propoxyphenyl]propanoic acid?
The IUPAC name of 2-amino-3-[3-(imidazol-1-ylmethyl)-4-propoxyphenyl]propanoic acid (CID 170880143) is 2-amino-3-[3-(imidazol-1-ylmethyl)-4-propoxyphenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[3-(imidazol-1-ylmethyl)-4-propoxyphenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[3-(imidazol-1-ylmethyl)-4-propoxyphenyl]propanoic acid is CCCOc1ccc(CC(N)C(=O)O)cc1Cn1ccnc1.
What is the InChIKey of 2-amino-3-[3-(imidazol-1-ylmethyl)-4-propoxyphenyl]propanoic acid?
The InChIKey is WOJVNWXTRINQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-2-7-22-15-4-3-12(9-14(17)16(20)21)8-13(15)10-19-6-5-18-11-19/h3-6,8,11,14H,2,7,9-10,17H2,1H3,(H,20,21).
What are the key properties of 2-amino-3-[3-(imidazol-1-ylmethyl)-4-propoxyphenyl]propanoic acid?
2-amino-3-[3-(imidazol-1-ylmethyl)-4-propoxyphenyl]propanoic acid has a molecular weight of 303.36 g/mol, XLogP of 1.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-(imidazol-1-ylmethyl)-4-propoxyphenyl]propanoic acid is sourced from PubChem (CID 170880143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).