(2R)-3-(1H-imidazol-5-yl)-2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]amino]propanoic acid

C12H16N6O3 — CID 104895220

IUPAC(2R)-3-(1H-imidazol-5-yl)-2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]amino]propanoic acid
SMILESCN(Cc1cn[nH]c1)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H16N6O3/c1-18(6-8-3-15-16-4-8)12(21)17-10(11(19)20)2-9-5-13-7-14-9/h3-5,7,10H,2,6H2,1H3,(H,13,14)(H,15,16)(H,17,21)(H,19,20)/t10-/m1/s1
InChIKeyHFMGCZKHPCMRKR-SNVBAGLBSA-N
MW292.30 g/mol
LogP-0.03
Rot. Bonds6

About (2R)-3-(1H-imidazol-5-yl)-2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]amino]propanoic acid

(2R)-3-(1H-imidazol-5-yl)-2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]amino]propanoic acid (PubChem CID 104895220) has the molecular formula C12H16N6O3 and a molecular weight of 292.30 g/mol. Its IUPAC name is (2R)-3-(1H-imidazol-5-yl)-2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1H-imidazol-5-yl)-2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]amino]propanoic acid
PubChem CID104895220
Molecular FormulaC12H16N6O3
Molecular Weight292.30 g/mol
Exact Mass292.13
IUPAC Name(2R)-3-(1H-imidazol-5-yl)-2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]amino]propanoic acid
SMILESCN(Cc1cn[nH]c1)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H16N6O3/c1-18(6-8-3-15-16-4-8)12(21)17-10(11(19)20)2-9-5-13-7-14-9/h3-5,7,10H,2,6H2,1H3,(H,13,14)(H,15,16)(H,17,21)(H,19,20)/t10-/m1/s1
InChIKeyHFMGCZKHPCMRKR-SNVBAGLBSA-N
XLogP-0.03
TPSA127.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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2-[[ethyl(2-hydroxyethyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-imidazol-5-yl)-2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-(1H-imidazol-5-yl)-2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]amino]propanoic acid (CID 104895220) is (2R)-3-(1H-imidazol-5-yl)-2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-(1H-imidazol-5-yl)-2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-(1H-imidazol-5-yl)-2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]amino]propanoic acid is CN(Cc1cn[nH]c1)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2R)-3-(1H-imidazol-5-yl)-2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]amino]propanoic acid?
The InChIKey is HFMGCZKHPCMRKR-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16N6O3/c1-18(6-8-3-15-16-4-8)12(21)17-10(11(19)20)2-9-5-13-7-14-9/h3-5,7,10H,2,6H2,1H3,(H,13,14)(H,15,16)(H,17,21)(H,19,20)/t10-/m1/s1.
What are the key properties of (2R)-3-(1H-imidazol-5-yl)-2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]amino]propanoic acid?
(2R)-3-(1H-imidazol-5-yl)-2-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]amino]propanoic acid has a molecular weight of 292.30 g/mol, XLogP of -0.03, 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-[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 104895220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).