(2S)-2-(furan-3-ylmethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid

C12H14N4O4 — CID 104874125

IUPAC(2S)-2-(furan-3-ylmethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(NCc1ccoc1)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H14N4O4/c17-11(18)10(3-9-5-13-7-15-9)16-12(19)14-4-8-1-2-20-6-8/h1-2,5-7,10H,3-4H2,(H,13,15)(H,17,18)(H2,14,16,19)/t10-/m0/s1
InChIKeyHOJXUBHIYWHWLU-JTQLQIEISA-N
MW278.27 g/mol
LogP0.50
Rot. Bonds6

About (2S)-2-(furan-3-ylmethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-(furan-3-ylmethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 104874125) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is (2S)-2-(furan-3-ylmethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(furan-3-ylmethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID104874125
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name(2S)-2-(furan-3-ylmethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(NCc1ccoc1)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H14N4O4/c17-11(18)10(3-9-5-13-7-15-9)16-12(19)14-4-8-1-2-20-6-8/h1-2,5-7,10H,3-4H2,(H,13,15)(H,17,18)(H2,14,16,19)/t10-/m0/s1
InChIKeyHOJXUBHIYWHWLU-JTQLQIEISA-N
XLogP0.50
TPSA120.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(furan-3-ylmethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-(furan-3-ylmethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid (CID 104874125) is (2S)-2-(furan-3-ylmethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(furan-3-ylmethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-(furan-3-ylmethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid is O=C(NCc1ccoc1)N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-(furan-3-ylmethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is HOJXUBHIYWHWLU-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14N4O4/c17-11(18)10(3-9-5-13-7-15-9)16-12(19)14-4-8-1-2-20-6-8/h1-2,5-7,10H,3-4H2,(H,13,15)(H,17,18)(H2,14,16,19)/t10-/m0/s1.
What are the key properties of (2S)-2-(furan-3-ylmethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-(furan-3-ylmethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 278.27 g/mol, XLogP of 0.50, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(furan-3-ylmethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 104874125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).