3-(1H-imidazol-5-yl)-2-[(4-methyloxan-4-yl)carbamoylamino]propanoic acid

C13H20N4O4 — CID 104866659

IUPAC3-(1H-imidazol-5-yl)-2-[(4-methyloxan-4-yl)carbamoylamino]propanoic acid
SMILESCC1(NC(=O)NC(Cc2cnc[nH]2)C(=O)O)CCOCC1
InChIInChI=1S/C13H20N4O4/c1-13(2-4-21-5-3-13)17-12(20)16-10(11(18)19)6-9-7-14-8-15-9/h7-8,10H,2-6H2,1H3,(H,14,15)(H,18,19)(H2,16,17,20)
InChIKeyDRVUURNBJWFSTA-UHFFFAOYSA-N
MW296.33 g/mol
LogP0.27
Rot. Bonds5

About 3-(1H-imidazol-5-yl)-2-[(4-methyloxan-4-yl)carbamoylamino]propanoic acid

3-(1H-imidazol-5-yl)-2-[(4-methyloxan-4-yl)carbamoylamino]propanoic acid (PubChem CID 104866659) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)-2-[(4-methyloxan-4-yl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)-2-[(4-methyloxan-4-yl)carbamoylamino]propanoic acid
PubChem CID104866659
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name3-(1H-imidazol-5-yl)-2-[(4-methyloxan-4-yl)carbamoylamino]propanoic acid
SMILESCC1(NC(=O)NC(Cc2cnc[nH]2)C(=O)O)CCOCC1
InChIInChI=1S/C13H20N4O4/c1-13(2-4-21-5-3-13)17-12(20)16-10(11(18)19)6-9-7-14-8-15-9/h7-8,10H,2-6H2,1H3,(H,14,15)(H,18,19)(H2,16,17,20)
InChIKeyDRVUURNBJWFSTA-UHFFFAOYSA-N
XLogP0.27
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
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

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Related Compounds

(2R)-3-(1H-imidazol-5-yl)-2-[(4-methyloxan-4-yl)carbamoylamino]propanoic acid
CID 104895362
(2S)-2-(ethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 61188865
(2R)-2-[(3-amino-2-methylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103870459
(2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 63844265
(2S)-4-methyl-2-[(4-methyloxan-4-yl)carbamoylamino]pentanoic acid
CID 104866649
3-(1H-imidazol-5-yl)-2-(3-methylpentan-3-ylcarbamoylamino)propanoic acid
CID 106330520
(2R)-3-(1H-imidazol-5-yl)-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid
CID 104895216
3-(1H-imidazol-5-yl)-2-[(4-methylcyclohexyl)carbamoylamino]propanoic acid
CID 61185270
(2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 175906172
3-(1H-imidazol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 65231297
(2R)-3-(1H-imidazol-5-yl)-2-[[2-(propan-2-ylamino)acetyl]amino]propanoic acid
CID 103870385
3-(1H-imidazol-5-yl)-2-(1,4-oxazepane-4-carbonylamino)propanoic acid
CID 62968160

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)-2-[(4-methyloxan-4-yl)carbamoylamino]propanoic acid?
The IUPAC name of 3-(1H-imidazol-5-yl)-2-[(4-methyloxan-4-yl)carbamoylamino]propanoic acid (CID 104866659) is 3-(1H-imidazol-5-yl)-2-[(4-methyloxan-4-yl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-(1H-imidazol-5-yl)-2-[(4-methyloxan-4-yl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-(1H-imidazol-5-yl)-2-[(4-methyloxan-4-yl)carbamoylamino]propanoic acid is CC1(NC(=O)NC(Cc2cnc[nH]2)C(=O)O)CCOCC1.
What is the InChIKey of 3-(1H-imidazol-5-yl)-2-[(4-methyloxan-4-yl)carbamoylamino]propanoic acid?
The InChIKey is DRVUURNBJWFSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-13(2-4-21-5-3-13)17-12(20)16-10(11(18)19)6-9-7-14-8-15-9/h7-8,10H,2-6H2,1H3,(H,14,15)(H,18,19)(H2,16,17,20).
What are the key properties of 3-(1H-imidazol-5-yl)-2-[(4-methyloxan-4-yl)carbamoylamino]propanoic acid?
3-(1H-imidazol-5-yl)-2-[(4-methyloxan-4-yl)carbamoylamino]propanoic acid has a molecular weight of 296.33 g/mol, XLogP of 0.27, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)-2-[(4-methyloxan-4-yl)carbamoylamino]propanoic acid is sourced from PubChem (CID 104866659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).