(2R)-3-(1H-imidazol-5-yl)-2-[3-(oxan-2-yl)propanoylamino]propanoic acid

C14H21N3O4 — CID 104894153

IUPAC(2R)-3-(1H-imidazol-5-yl)-2-[3-(oxan-2-yl)propanoylamino]propanoic acid
SMILESO=C(CCC1CCCCO1)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C14H21N3O4/c18-13(5-4-11-3-1-2-6-21-11)17-12(14(19)20)7-10-8-15-9-16-10/h8-9,11-12H,1-7H2,(H,15,16)(H,17,18)(H,19,20)/t11?,12-/m1/s1
InChIKeyLHEMVFIJUFAWMH-PIJUOVFKSA-N
MW295.34 g/mol
LogP0.87
Rot. Bonds7

About (2R)-3-(1H-imidazol-5-yl)-2-[3-(oxan-2-yl)propanoylamino]propanoic acid

(2R)-3-(1H-imidazol-5-yl)-2-[3-(oxan-2-yl)propanoylamino]propanoic acid (PubChem CID 104894153) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is (2R)-3-(1H-imidazol-5-yl)-2-[3-(oxan-2-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1H-imidazol-5-yl)-2-[3-(oxan-2-yl)propanoylamino]propanoic acid
PubChem CID104894153
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name(2R)-3-(1H-imidazol-5-yl)-2-[3-(oxan-2-yl)propanoylamino]propanoic acid
SMILESO=C(CCC1CCCCO1)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C14H21N3O4/c18-13(5-4-11-3-1-2-6-21-11)17-12(14(19)20)7-10-8-15-9-16-10/h8-9,11-12H,1-7H2,(H,15,16)(H,17,18)(H,19,20)/t11?,12-/m1/s1
InChIKeyLHEMVFIJUFAWMH-PIJUOVFKSA-N
XLogP0.87
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-imidazol-5-yl)-2-[3-(oxan-2-yl)propanoylamino]propanoic acid?
The IUPAC name of (2R)-3-(1H-imidazol-5-yl)-2-[3-(oxan-2-yl)propanoylamino]propanoic acid (CID 104894153) is (2R)-3-(1H-imidazol-5-yl)-2-[3-(oxan-2-yl)propanoylamino]propanoic acid.
What is the SMILES notation for (2R)-3-(1H-imidazol-5-yl)-2-[3-(oxan-2-yl)propanoylamino]propanoic acid?
The canonical SMILES for (2R)-3-(1H-imidazol-5-yl)-2-[3-(oxan-2-yl)propanoylamino]propanoic acid is O=C(CCC1CCCCO1)N[C@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2R)-3-(1H-imidazol-5-yl)-2-[3-(oxan-2-yl)propanoylamino]propanoic acid?
The InChIKey is LHEMVFIJUFAWMH-PIJUOVFKSA-N. The full InChI is InChI=1S/C14H21N3O4/c18-13(5-4-11-3-1-2-6-21-11)17-12(14(19)20)7-10-8-15-9-16-10/h8-9,11-12H,1-7H2,(H,15,16)(H,17,18)(H,19,20)/t11?,12-/m1/s1.
What are the key properties of (2R)-3-(1H-imidazol-5-yl)-2-[3-(oxan-2-yl)propanoylamino]propanoic acid?
(2R)-3-(1H-imidazol-5-yl)-2-[3-(oxan-2-yl)propanoylamino]propanoic acid has a molecular weight of 295.34 g/mol, XLogP of 0.87, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1H-imidazol-5-yl)-2-[3-(oxan-2-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 104894153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).