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

C9H15N5O4 — CID 80757366

IUPAC(2R)-3-hydroxy-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)N[C@H](CO)C(=O)O)c1nncn1C
InChIInChI=1S/C9H15N5O4/c1-5(7-13-10-4-14(7)2)11-9(18)12-6(3-15)8(16)17/h4-6,15H,3H2,1-2H3,(H,16,17)(H2,11,12,18)/t5?,6-/m1/s1
InChIKeyZSLIVVDCSZHUOV-PRJDIBJQSA-N
MW257.25 g/mol
LogP-1.38
Rot. Bonds5

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

(2R)-3-hydroxy-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid (PubChem CID 80757366) has the molecular formula C9H15N5O4 and a molecular weight of 257.25 g/mol. Its IUPAC name is (2R)-3-hydroxy-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-hydroxy-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
PubChem CID80757366
Molecular FormulaC9H15N5O4
Molecular Weight257.25 g/mol
Exact Mass257.11
IUPAC Name(2R)-3-hydroxy-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)N[C@H](CO)C(=O)O)c1nncn1C
InChIInChI=1S/C9H15N5O4/c1-5(7-13-10-4-14(7)2)11-9(18)12-6(3-15)8(16)17/h4-6,15H,3H2,1-2H3,(H,16,17)(H2,11,12,18)/t5?,6-/m1/s1
InChIKeyZSLIVVDCSZHUOV-PRJDIBJQSA-N
XLogP-1.38
TPSA129.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 5-1.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-5-oxopentanoic acid
CID 62119604
2-hydroxy-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 66165937
1-tert-butyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 115585810
2-methyl-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 62119598
(2S)-3-hydroxy-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 63330039
2-[[2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]acetyl]amino]acetic acid
CID 62117206
1-(2-methylpropoxy)-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 99640495
2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]hexanoic acid
CID 103248684
5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid
CID 54867804
6-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-6-oxohexanoic acid
CID 54867805
3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
CID 60837807
3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-sulfanylidenepropanamide
CID 62117174

Frequently Asked Questions

What is the IUPAC name of (2R)-3-hydroxy-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid?
The IUPAC name of (2R)-3-hydroxy-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid (CID 80757366) is (2R)-3-hydroxy-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for (2R)-3-hydroxy-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for (2R)-3-hydroxy-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid is CC(NC(=O)N[C@H](CO)C(=O)O)c1nncn1C.
What is the InChIKey of (2R)-3-hydroxy-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid?
The InChIKey is ZSLIVVDCSZHUOV-PRJDIBJQSA-N. The full InChI is InChI=1S/C9H15N5O4/c1-5(7-13-10-4-14(7)2)11-9(18)12-6(3-15)8(16)17/h4-6,15H,3H2,1-2H3,(H,16,17)(H2,11,12,18)/t5?,6-/m1/s1.
What are the key properties of (2R)-3-hydroxy-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid?
(2R)-3-hydroxy-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid has a molecular weight of 257.25 g/mol, XLogP of -1.38, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-hydroxy-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 80757366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).