(2R)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid

C14H16N4O3 — CID 11055328

IUPAC(2R)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(NCc1ccccc1)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C14H16N4O3/c19-13(20)12(6-11-8-15-9-17-11)18-14(21)16-7-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7H2,(H,15,17)(H,19,20)(H2,16,18,21)/t12-/m1/s1
InChIKeyGHYVFQGHMYZAAR-GFCCVEGCSA-N
MW288.31 g/mol
LogP0.90
Rot. Bonds6

About (2R)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid

(2R)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 11055328) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is (2R)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID11055328
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name(2R)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(NCc1ccccc1)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C14H16N4O3/c19-13(20)12(6-11-8-15-9-17-11)18-14(21)16-7-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7H2,(H,15,17)(H,19,20)(H2,16,18,21)/t12-/m1/s1
InChIKeyGHYVFQGHMYZAAR-GFCCVEGCSA-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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2R)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid (CID 11055328) is (2R)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2R)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2R)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid is O=C(NCc1ccccc1)N[C@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2R)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is GHYVFQGHMYZAAR-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H16N4O3/c19-13(20)12(6-11-8-15-9-17-11)18-14(21)16-7-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7H2,(H,15,17)(H,19,20)(H2,16,18,21)/t12-/m1/s1.
What are the key properties of (2R)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
(2R)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic 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 (2R)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 11055328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).