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

C12H18N4O4 — CID 104894968

IUPAC(2R)-3-(1H-imidazol-5-yl)-2-(oxolan-2-ylmethylcarbamoylamino)propanoic acid
SMILESO=C(NCC1CCCO1)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H18N4O4/c17-11(18)10(4-8-5-13-7-15-8)16-12(19)14-6-9-2-1-3-20-9/h5,7,9-10H,1-4,6H2,(H,13,15)(H,17,18)(H2,14,16,19)/t9?,10-/m1/s1
InChIKeyQIQVXWUVTHTVRD-QVDQXJPCSA-N
MW282.30 g/mol
LogP-0.12
Rot. Bonds6

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

(2R)-3-(1H-imidazol-5-yl)-2-(oxolan-2-ylmethylcarbamoylamino)propanoic acid (PubChem CID 104894968) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is (2R)-3-(1H-imidazol-5-yl)-2-(oxolan-2-ylmethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1H-imidazol-5-yl)-2-(oxolan-2-ylmethylcarbamoylamino)propanoic acid
PubChem CID104894968
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name(2R)-3-(1H-imidazol-5-yl)-2-(oxolan-2-ylmethylcarbamoylamino)propanoic acid
SMILESO=C(NCC1CCCO1)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H18N4O4/c17-11(18)10(4-8-5-13-7-15-8)16-12(19)14-6-9-2-1-3-20-9/h5,7,9-10H,1-4,6H2,(H,13,15)(H,17,18)(H2,14,16,19)/t9?,10-/m1/s1
InChIKeyQIQVXWUVTHTVRD-QVDQXJPCSA-N
XLogP-0.12
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-(1H-imidazol-5-yl)-2-(oxan-2-ylmethylcarbamoylamino)propanoic acid
CID 104895131
3-(1H-imidazol-5-yl)-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 61435830
(2R)-3-(1H-imidazol-5-yl)-2-[3-(oxan-2-yl)propanoylamino]propanoic acid
CID 104894153
3-(1H-imidazol-5-yl)-2-[(3-methylcyclopentyl)methylcarbamoylamino]propanoic acid
CID 107864299
(2S)-2-(ethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 61188865
3-(1H-imidazol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 65231297
2-(cyclopropanecarbonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 16771913
4-methyl-2-(oxolan-2-ylmethylcarbamoylamino)pentanoic acid
CID 4037281
4-amino-4-oxo-2-(oxolan-2-ylmethylcarbamoylamino)butanoic acid
CID 61191612
3-(1H-imidazol-5-yl)-2-[(2-methylcyclopentyl)carbamoylamino]propanoic acid
CID 63279588
(2R)-3-(1H-imidazol-5-yl)-2-(1,2-oxazol-5-ylmethylcarbamoylamino)propanoic acid
CID 106421215
3-(1H-imidazol-5-yl)-2-(3-oxobutylcarbamoylamino)propanoic acid
CID 118534669

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-imidazol-5-yl)-2-(oxolan-2-ylmethylcarbamoylamino)propanoic acid?
The IUPAC name of (2R)-3-(1H-imidazol-5-yl)-2-(oxolan-2-ylmethylcarbamoylamino)propanoic acid (CID 104894968) is (2R)-3-(1H-imidazol-5-yl)-2-(oxolan-2-ylmethylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2R)-3-(1H-imidazol-5-yl)-2-(oxolan-2-ylmethylcarbamoylamino)propanoic acid?
The canonical SMILES for (2R)-3-(1H-imidazol-5-yl)-2-(oxolan-2-ylmethylcarbamoylamino)propanoic acid is O=C(NCC1CCCO1)N[C@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2R)-3-(1H-imidazol-5-yl)-2-(oxolan-2-ylmethylcarbamoylamino)propanoic acid?
The InChIKey is QIQVXWUVTHTVRD-QVDQXJPCSA-N. The full InChI is InChI=1S/C12H18N4O4/c17-11(18)10(4-8-5-13-7-15-8)16-12(19)14-6-9-2-1-3-20-9/h5,7,9-10H,1-4,6H2,(H,13,15)(H,17,18)(H2,14,16,19)/t9?,10-/m1/s1.
What are the key properties of (2R)-3-(1H-imidazol-5-yl)-2-(oxolan-2-ylmethylcarbamoylamino)propanoic acid?
(2R)-3-(1H-imidazol-5-yl)-2-(oxolan-2-ylmethylcarbamoylamino)propanoic acid has a molecular weight of 282.30 g/mol, XLogP of -0.12, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1H-imidazol-5-yl)-2-(oxolan-2-ylmethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 104894968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).