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

C12H18N4O3 — CID 104873581

IUPAC2-[[cyclobutyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCN(C(=O)NC(Cc1cnc[nH]1)C(=O)O)C1CCC1
InChIInChI=1S/C12H18N4O3/c1-16(9-3-2-4-9)12(19)15-10(11(17)18)5-8-6-13-7-14-8/h6-7,9-10H,2-5H2,1H3,(H,13,14)(H,15,19)(H,17,18)
InChIKeyYHTXIHLEVZCZSP-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.60
Rot. Bonds5

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

2-[[cyclobutyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 104873581) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[[cyclobutyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[[cyclobutyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID104873581
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name2-[[cyclobutyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCN(C(=O)NC(Cc1cnc[nH]1)C(=O)O)C1CCC1
InChIInChI=1S/C12H18N4O3/c1-16(9-3-2-4-9)12(19)15-10(11(17)18)5-8-6-13-7-14-8/h6-7,9-10H,2-5H2,1H3,(H,13,14)(H,15,19)(H,17,18)
InChIKeyYHTXIHLEVZCZSP-UHFFFAOYSA-N
XLogP0.60
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[cyclopropyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 61196004
(2S)-3-(1H-imidazol-5-yl)-2-[[methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid
CID 61197411
(2R)-2-[[cyclopropyl(2-methoxyethyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104895085
3-(1H-imidazol-5-yl)-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 61435830
(2R)-3-(1H-imidazol-5-yl)-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]propanoic acid
CID 104895210
2-[(2-cyclobutylacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107864176
2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107864278
3-(1H-imidazol-5-yl)-2-[(2-methylcyclopentanecarbonyl)amino]propanoic acid
CID 114010399
2-(cyclopropanecarbonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 16771913
(2R)-2-(cycloheptanecarbonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 104894167
(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894253
3-(1H-imidazol-5-yl)-2-[(2-methylcyclopentyl)carbamoylamino]propanoic acid
CID 63279588

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclobutyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[[cyclobutyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 104873581) is 2-[[cyclobutyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[[cyclobutyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[[cyclobutyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CN(C(=O)NC(Cc1cnc[nH]1)C(=O)O)C1CCC1.
What is the InChIKey of 2-[[cyclobutyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is YHTXIHLEVZCZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-16(9-3-2-4-9)12(19)15-10(11(17)18)5-8-6-13-7-14-8/h6-7,9-10H,2-5H2,1H3,(H,13,14)(H,15,19)(H,17,18).
What are the key properties of 2-[[cyclobutyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[[cyclobutyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclobutyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 104873581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).