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

C13H20N4O4 — CID 104895131

IUPAC(2R)-3-(1H-imidazol-5-yl)-2-(oxan-2-ylmethylcarbamoylamino)propanoic acid
SMILESO=C(NCC1CCCCO1)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C13H20N4O4/c18-12(19)11(5-9-6-14-8-16-9)17-13(20)15-7-10-3-1-2-4-21-10/h6,8,10-11H,1-5,7H2,(H,14,16)(H,18,19)(H2,15,17,20)/t10?,11-/m1/s1
InChIKeyNDJHVYVOTWOGON-RRKGBCIJSA-N
MW296.33 g/mol
LogP0.27
Rot. Bonds6

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

(2R)-3-(1H-imidazol-5-yl)-2-(oxan-2-ylmethylcarbamoylamino)propanoic acid (PubChem CID 104895131) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is (2R)-3-(1H-imidazol-5-yl)-2-(oxan-2-ylmethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1H-imidazol-5-yl)-2-(oxan-2-ylmethylcarbamoylamino)propanoic acid
PubChem CID104895131
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name(2R)-3-(1H-imidazol-5-yl)-2-(oxan-2-ylmethylcarbamoylamino)propanoic acid
SMILESO=C(NCC1CCCCO1)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C13H20N4O4/c18-12(19)11(5-9-6-14-8-16-9)17-13(20)15-7-10-3-1-2-4-21-10/h6,8,10-11H,1-5,7H2,(H,14,16)(H,18,19)(H2,15,17,20)/t10?,11-/m1/s1
InChIKeyNDJHVYVOTWOGON-RRKGBCIJSA-N
XLogP0.27
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2R)-3-(1H-imidazol-5-yl)-2-(oxan-2-ylmethylcarbamoylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-3-(1H-imidazol-5-yl)-2-(oxolan-2-ylmethylcarbamoylamino)propanoic acid
CID 104894968
(2R)-3-(1H-imidazol-5-yl)-2-[3-(oxan-2-yl)propanoylamino]propanoic acid
CID 104894153
3-(1H-imidazol-5-yl)-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 61435830
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
3-(1H-imidazol-5-yl)-2-[(4-methylcyclohexyl)carbamoylamino]propanoic acid
CID 61185270
3-(1H-imidazol-5-yl)-2-[(2-methylcyclopentyl)carbamoylamino]propanoic acid
CID 63279588
2-(oxolan-2-ylmethylcarbamoylamino)butanoic acid
CID 61191777
(2R)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 11055328
(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbut-2-enylcarbamoylamino)propanoic acid
CID 106191443

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-imidazol-5-yl)-2-(oxan-2-ylmethylcarbamoylamino)propanoic acid?
The IUPAC name of (2R)-3-(1H-imidazol-5-yl)-2-(oxan-2-ylmethylcarbamoylamino)propanoic acid (CID 104895131) is (2R)-3-(1H-imidazol-5-yl)-2-(oxan-2-ylmethylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2R)-3-(1H-imidazol-5-yl)-2-(oxan-2-ylmethylcarbamoylamino)propanoic acid?
The canonical SMILES for (2R)-3-(1H-imidazol-5-yl)-2-(oxan-2-ylmethylcarbamoylamino)propanoic acid is O=C(NCC1CCCCO1)N[C@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2R)-3-(1H-imidazol-5-yl)-2-(oxan-2-ylmethylcarbamoylamino)propanoic acid?
The InChIKey is NDJHVYVOTWOGON-RRKGBCIJSA-N. The full InChI is InChI=1S/C13H20N4O4/c18-12(19)11(5-9-6-14-8-16-9)17-13(20)15-7-10-3-1-2-4-21-10/h6,8,10-11H,1-5,7H2,(H,14,16)(H,18,19)(H2,15,17,20)/t10?,11-/m1/s1.
What are the key properties of (2R)-3-(1H-imidazol-5-yl)-2-(oxan-2-ylmethylcarbamoylamino)propanoic acid?
(2R)-3-(1H-imidazol-5-yl)-2-(oxan-2-ylmethylcarbamoylamino)propanoic acid has a molecular weight of 296.33 g/mol, XLogP of 0.27, 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-(oxan-2-ylmethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 104895131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).