3-(1H-imidazol-5-yl)-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]propanoic acid

C13H20N4O4 — CID 61435830

IUPAC3-(1H-imidazol-5-yl)-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]propanoic acid
SMILESCN(CC1CCCO1)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C13H20N4O4/c1-17(7-10-3-2-4-21-10)13(20)16-11(12(18)19)5-9-6-14-8-15-9/h6,8,10-11H,2-5,7H2,1H3,(H,14,15)(H,16,20)(H,18,19)
InChIKeyIFIFOYZAGCHAAO-UHFFFAOYSA-N
MW296.33 g/mol
LogP0.23
Rot. Bonds6

About 3-(1H-imidazol-5-yl)-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]propanoic acid

3-(1H-imidazol-5-yl)-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]propanoic acid (PubChem CID 61435830) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]propanoic acid
PubChem CID61435830
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name3-(1H-imidazol-5-yl)-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]propanoic acid
SMILESCN(CC1CCCO1)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C13H20N4O4/c1-17(7-10-3-2-4-21-10)13(20)16-11(12(18)19)5-9-6-14-8-15-9/h6,8,10-11H,2-5,7H2,1H3,(H,14,15)(H,16,20)(H,18,19)
InChIKeyIFIFOYZAGCHAAO-UHFFFAOYSA-N
XLogP0.23
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-(1H-imidazol-5-yl)-2-(oxolan-2-ylmethylcarbamoylamino)propanoic acid
CID 104894968
(2R)-3-(1H-imidazol-5-yl)-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]propanoic acid
CID 104895210
2-[[cyclobutyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104873581
(2R)-3-(1H-imidazol-5-yl)-2-[3-(oxan-2-yl)propanoylamino]propanoic acid
CID 104894153
(2R)-3-(1H-imidazol-5-yl)-2-(oxan-2-ylmethylcarbamoylamino)propanoic acid
CID 104895131
2-[[cyclopropyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 61196004
(2R)-3-hydroxy-2-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 80756732
(2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104869330
(2R)-3-(1H-imidazol-5-yl)-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]propanoic acid
CID 104895272
(2S)-3-(1H-imidazol-5-yl)-2-[[methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid
CID 61197411
1-methyl-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea
CID 110749026
2-(cyclopropanecarbonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 16771913

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3-(1H-imidazol-5-yl)-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]propanoic acid (CID 61435830) is 3-(1H-imidazol-5-yl)-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-(1H-imidazol-5-yl)-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-(1H-imidazol-5-yl)-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]propanoic acid is CN(CC1CCCO1)C(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 3-(1H-imidazol-5-yl)-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]propanoic acid?
The InChIKey is IFIFOYZAGCHAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-17(7-10-3-2-4-21-10)13(20)16-11(12(18)19)5-9-6-14-8-15-9/h6,8,10-11H,2-5,7H2,1H3,(H,14,15)(H,16,20)(H,18,19).
What are the key properties of 3-(1H-imidazol-5-yl)-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]propanoic acid?
3-(1H-imidazol-5-yl)-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]propanoic acid has a molecular weight of 296.33 g/mol, XLogP of 0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 61435830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).