(2R)-4-hydroxy-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid

C9H15N5O4 — CID 114126255

IUPAC(2R)-4-hydroxy-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
SMILESCn1cnc(CNC(=O)N[C@H](CCO)C(=O)O)n1
InChIInChI=1S/C9H15N5O4/c1-14-5-11-7(13-14)4-10-9(18)12-6(2-3-15)8(16)17/h5-6,15H,2-4H2,1H3,(H,16,17)(H2,10,12,18)/t6-/m1/s1
InChIKeyJTZSFUYLOREHSD-ZCFIWIBFSA-N
MW257.25 g/mol
LogP-1.55
Rot. Bonds6

About (2R)-4-hydroxy-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid

(2R)-4-hydroxy-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid (PubChem CID 114126255) has the molecular formula C9H15N5O4 and a molecular weight of 257.25 g/mol. Its IUPAC name is (2R)-4-hydroxy-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-hydroxy-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
PubChem CID114126255
Molecular FormulaC9H15N5O4
Molecular Weight257.25 g/mol
Exact Mass257.11
IUPAC Name(2R)-4-hydroxy-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
SMILESCn1cnc(CNC(=O)N[C@H](CCO)C(=O)O)n1
InChIInChI=1S/C9H15N5O4/c1-14-5-11-7(13-14)4-10-9(18)12-6(2-3-15)8(16)17/h5-6,15H,2-4H2,1H3,(H,16,17)(H2,10,12,18)/t6-/m1/s1
InChIKeyJTZSFUYLOREHSD-ZCFIWIBFSA-N
XLogP-1.55
TPSA129.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 5-1.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R)-4-hydroxy-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid with MolForge

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Related Compounds

4-methylsulfanyl-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 113364544
2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pent-4-enoic acid
CID 114126259
3,3-dimethyl-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 113364543
(2S)-5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-5-oxopentanoic acid
CID 80683623
(2R)-2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]-4-hydroxybutanoic acid
CID 107828790
(2R)-4-hydroxy-2-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]butanoic acid
CID 107828292
(2S)-4-hydroxy-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]butanoic acid
CID 114184301
1-tert-butyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 103882156
(2R)-4-hydroxy-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid
CID 107828062
4-hydroxy-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid
CID 64525907
(2R)-4-hydroxy-2-[(2-methylpyrimidin-4-yl)methylcarbamoylamino]butanoic acid
CID 107827257
(2R)-2-[(2-ethylphenyl)methylcarbamoylamino]-4-hydroxybutanoic acid
CID 107828101

Frequently Asked Questions

What is the IUPAC name of (2R)-4-hydroxy-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of (2R)-4-hydroxy-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid (CID 114126255) is (2R)-4-hydroxy-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2R)-4-hydroxy-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for (2R)-4-hydroxy-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid is Cn1cnc(CNC(=O)N[C@H](CCO)C(=O)O)n1.
What is the InChIKey of (2R)-4-hydroxy-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is JTZSFUYLOREHSD-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H15N5O4/c1-14-5-11-7(13-14)4-10-9(18)12-6(2-3-15)8(16)17/h5-6,15H,2-4H2,1H3,(H,16,17)(H2,10,12,18)/t6-/m1/s1.
What are the key properties of (2R)-4-hydroxy-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid?
(2R)-4-hydroxy-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid has a molecular weight of 257.25 g/mol, XLogP of -1.55, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-hydroxy-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 114126255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).