(2R)-3-(1H-imidazol-5-yl)-2-(2H-triazole-4-carbonylamino)propanoic acid

C9H10N6O3 — CID 104894234

IUPAC(2R)-3-(1H-imidazol-5-yl)-2-(2H-triazole-4-carbonylamino)propanoic acid
SMILESO=C(N[C@H](Cc1cnc[nH]1)C(=O)O)c1cn[nH]n1
InChIInChI=1S/C9H10N6O3/c16-8(7-3-12-15-14-7)13-6(9(17)18)1-5-2-10-4-11-5/h2-4,6H,1H2,(H,10,11)(H,13,16)(H,17,18)(H,12,14,15)/t6-/m1/s1
InChIKeyVQUPFJOSRRJCFK-ZCFIWIBFSA-N
MW250.22 g/mol
LogP-1.05
Rot. Bonds5

About (2R)-3-(1H-imidazol-5-yl)-2-(2H-triazole-4-carbonylamino)propanoic acid

(2R)-3-(1H-imidazol-5-yl)-2-(2H-triazole-4-carbonylamino)propanoic acid (PubChem CID 104894234) has the molecular formula C9H10N6O3 and a molecular weight of 250.22 g/mol. Its IUPAC name is (2R)-3-(1H-imidazol-5-yl)-2-(2H-triazole-4-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1H-imidazol-5-yl)-2-(2H-triazole-4-carbonylamino)propanoic acid
PubChem CID104894234
Molecular FormulaC9H10N6O3
Molecular Weight250.22 g/mol
Exact Mass250.08
IUPAC Name(2R)-3-(1H-imidazol-5-yl)-2-(2H-triazole-4-carbonylamino)propanoic acid
SMILESO=C(N[C@H](Cc1cnc[nH]1)C(=O)O)c1cn[nH]n1
InChIInChI=1S/C9H10N6O3/c16-8(7-3-12-15-14-7)13-6(9(17)18)1-5-2-10-4-11-5/h2-4,6H,1H2,(H,10,11)(H,13,16)(H,17,18)(H,12,14,15)/t6-/m1/s1
InChIKeyVQUPFJOSRRJCFK-ZCFIWIBFSA-N
XLogP-1.05
TPSA136.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 5-1.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 175906172
2-[(4-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 43184154
2-(2-ethylbutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 43184423
2-[(4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 16771532
(2R)-2-[(3,5-dibromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107971712
3-(1H-imidazol-5-yl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 16778480
(2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 156779892
(2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 66377482
(2R)-3-(1H-imidazol-5-yl)-2-(pyridine-3-carbonylamino)propanoic acid
CID 30051636
(2R)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894267
CID 162305209
CID 162305209
(2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 14308140

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-imidazol-5-yl)-2-(2H-triazole-4-carbonylamino)propanoic acid?
The IUPAC name of (2R)-3-(1H-imidazol-5-yl)-2-(2H-triazole-4-carbonylamino)propanoic acid (CID 104894234) is (2R)-3-(1H-imidazol-5-yl)-2-(2H-triazole-4-carbonylamino)propanoic acid.
What is the SMILES notation for (2R)-3-(1H-imidazol-5-yl)-2-(2H-triazole-4-carbonylamino)propanoic acid?
The canonical SMILES for (2R)-3-(1H-imidazol-5-yl)-2-(2H-triazole-4-carbonylamino)propanoic acid is O=C(N[C@H](Cc1cnc[nH]1)C(=O)O)c1cn[nH]n1.
What is the InChIKey of (2R)-3-(1H-imidazol-5-yl)-2-(2H-triazole-4-carbonylamino)propanoic acid?
The InChIKey is VQUPFJOSRRJCFK-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H10N6O3/c16-8(7-3-12-15-14-7)13-6(9(17)18)1-5-2-10-4-11-5/h2-4,6H,1H2,(H,10,11)(H,13,16)(H,17,18)(H,12,14,15)/t6-/m1/s1.
What are the key properties of (2R)-3-(1H-imidazol-5-yl)-2-(2H-triazole-4-carbonylamino)propanoic acid?
(2R)-3-(1H-imidazol-5-yl)-2-(2H-triazole-4-carbonylamino)propanoic acid has a molecular weight of 250.22 g/mol, XLogP of -1.05, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1H-imidazol-5-yl)-2-(2H-triazole-4-carbonylamino)propanoic acid is sourced from PubChem (CID 104894234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).