2-(1H-imidazol-2-ylmethylcarbamoylamino)-3-phenylpropanoic acid

C14H16N4O3 — CID 64523153

IUPAC2-(1H-imidazol-2-ylmethylcarbamoylamino)-3-phenylpropanoic acid
SMILESO=C(NCc1ncc[nH]1)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H16N4O3/c19-13(20)11(8-10-4-2-1-3-5-10)18-14(21)17-9-12-15-6-7-16-12/h1-7,11H,8-9H2,(H,15,16)(H,19,20)(H2,17,18,21)
InChIKeyLUEGMBPEAWMJDZ-UHFFFAOYSA-N
MW288.31 g/mol
LogP0.90
Rot. Bonds6

About 2-(1H-imidazol-2-ylmethylcarbamoylamino)-3-phenylpropanoic acid

2-(1H-imidazol-2-ylmethylcarbamoylamino)-3-phenylpropanoic acid (PubChem CID 64523153) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 2-(1H-imidazol-2-ylmethylcarbamoylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(1H-imidazol-2-ylmethylcarbamoylamino)-3-phenylpropanoic acid
PubChem CID64523153
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name2-(1H-imidazol-2-ylmethylcarbamoylamino)-3-phenylpropanoic acid
SMILESO=C(NCc1ncc[nH]1)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H16N4O3/c19-13(20)11(8-10-4-2-1-3-5-10)18-14(21)17-9-12-15-6-7-16-12/h1-7,11H,8-9H2,(H,15,16)(H,19,20)(H2,17,18,21)
InChIKeyLUEGMBPEAWMJDZ-UHFFFAOYSA-N
XLogP0.90
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 ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(1H-imidazol-2-ylmethylcarbamoylamino)-3-phenylpropanoic acid
CID 64525321
(2S)-2-[[2-(1H-imidazol-2-ylmethylsulfanyl)-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 139669791
2-(benzylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 23018453
(2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoic acid
CID 947568
(2R)-2-(benzylcarbamoylamino)-3-hydroxypropanoic acid
CID 80749676
2-(benzylcarbamoylamino)-3-hydroxypropanoic acid
CID 61183567
(2R)-3-phenyl-2-(thiophen-2-ylmethylcarbamoylamino)propanoic acid
CID 26896563
(2S)-2-(furan-2-ylmethylcarbamoylamino)-3-phenylpropanoic acid
CID 938813
(2R)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 11055328
2-cyclohexyl-2-(1H-imidazol-2-ylmethylcarbamoylamino)acetic acid
CID 64523352
(2S)-3-phenyl-2-(propylcarbamoylamino)propanoic acid
CID 2016664
2-(2-methylpropylcarbamoylamino)-3-phenylpropanoic acid
CID 4019220

Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-2-ylmethylcarbamoylamino)-3-phenylpropanoic acid?
The IUPAC name of 2-(1H-imidazol-2-ylmethylcarbamoylamino)-3-phenylpropanoic acid (CID 64523153) is 2-(1H-imidazol-2-ylmethylcarbamoylamino)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(1H-imidazol-2-ylmethylcarbamoylamino)-3-phenylpropanoic acid?
The canonical SMILES for 2-(1H-imidazol-2-ylmethylcarbamoylamino)-3-phenylpropanoic acid is O=C(NCc1ncc[nH]1)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-(1H-imidazol-2-ylmethylcarbamoylamino)-3-phenylpropanoic acid?
The InChIKey is LUEGMBPEAWMJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c19-13(20)11(8-10-4-2-1-3-5-10)18-14(21)17-9-12-15-6-7-16-12/h1-7,11H,8-9H2,(H,15,16)(H,19,20)(H2,17,18,21).
What are the key properties of 2-(1H-imidazol-2-ylmethylcarbamoylamino)-3-phenylpropanoic acid?
2-(1H-imidazol-2-ylmethylcarbamoylamino)-3-phenylpropanoic acid has a molecular weight of 288.31 g/mol, XLogP of 0.90, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-2-ylmethylcarbamoylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 64523153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).