3-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]propanoic acid

C14H16N4O3 — CID 115340971

IUPAC3-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)NCc2ncc[nH]2)cc1
InChIInChI=1S/C14H16N4O3/c19-13(20)6-3-10-1-4-11(5-2-10)18-14(21)17-9-12-15-7-8-16-12/h1-2,4-5,7-8H,3,6,9H2,(H,15,16)(H,19,20)(H2,17,18,21)
InChIKeyQTUARDJDHVJNSU-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.75
Rot. Bonds6

About 3-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]propanoic acid

3-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]propanoic acid (PubChem CID 115340971) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]propanoic acid
PubChem CID115340971
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name3-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)NCc2ncc[nH]2)cc1
InChIInChI=1S/C14H16N4O3/c19-13(20)6-3-10-1-4-11(5-2-10)18-14(21)17-9-12-15-7-8-16-12/h1-2,4-5,7-8H,3,6,9H2,(H,15,16)(H,19,20)(H2,17,18,21)
InChIKeyQTUARDJDHVJNSU-UHFFFAOYSA-N
XLogP1.75
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]acetic acid
CID 64524531
1-(3,4-dichlorophenyl)-3-(1H-imidazol-2-ylmethyl)urea
CID 64531467
3-[4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)phenyl]propanoic acid
CID 106403568
1-(3,5-difluorophenyl)-3-(1H-imidazol-2-ylmethyl)urea
CID 75389672
7-(1H-imidazol-2-ylmethylcarbamoylamino)heptanoic acid
CID 64524727
3-(1H-imidazol-2-yl)propanoic acid
CID 175951913
3-(1H-imidazol-2-yl)propanoic acid;dihydrochloride
CID 70511103
1-benzyl-3-[4-(1H-imidazol-2-yl)phenyl]urea
CID 110748436
tert-butyl N-[4-[2-(1H-imidazol-2-ylmethylamino)ethyl]phenyl]carbamate
CID 71971825
3-[4-(1,2,4-triazin-3-ylcarbamoylamino)phenyl]propanoic acid
CID 114388822
N-[3-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]cyclohexanecarboxamide
CID 75438864
2-(1H-imidazol-2-ylmethylcarbamoylamino)-3-phenylpropanoic acid
CID 64523153

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]propanoic acid?
The IUPAC name of 3-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]propanoic acid (CID 115340971) is 3-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]propanoic acid is O=C(O)CCc1ccc(NC(=O)NCc2ncc[nH]2)cc1.
What is the InChIKey of 3-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]propanoic acid?
The InChIKey is QTUARDJDHVJNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c19-13(20)6-3-10-1-4-11(5-2-10)18-14(21)17-9-12-15-7-8-16-12/h1-2,4-5,7-8H,3,6,9H2,(H,15,16)(H,19,20)(H2,17,18,21).
What are the key properties of 3-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]propanoic acid?
3-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]propanoic acid has a molecular weight of 288.31 g/mol, XLogP of 1.75, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]propanoic acid is sourced from PubChem (CID 115340971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).