(2R)-3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid

C9H15N5O4 — CID 80756005

IUPAC(2R)-3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid
SMILESO=C(NCCCc1ncn[nH]1)N[C@H](CO)C(=O)O
InChIInChI=1S/C9H15N5O4/c15-4-6(8(16)17)13-9(18)10-3-1-2-7-11-5-12-14-7/h5-6,15H,1-4H2,(H,16,17)(H2,10,13,18)(H,11,12,14)/t6-/m1/s1
InChIKeyMGGVRUBOINMRPE-ZCFIWIBFSA-N
MW257.25 g/mol
LogP-1.52
Rot. Bonds7

About (2R)-3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid

(2R)-3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid (PubChem CID 80756005) has the molecular formula C9H15N5O4 and a molecular weight of 257.25 g/mol. Its IUPAC name is (2R)-3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid
PubChem CID80756005
Molecular FormulaC9H15N5O4
Molecular Weight257.25 g/mol
Exact Mass257.11
IUPAC Name(2R)-3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid
SMILESO=C(NCCCc1ncn[nH]1)N[C@H](CO)C(=O)O
InChIInChI=1S/C9H15N5O4/c15-4-6(8(16)17)13-9(18)10-3-1-2-7-11-5-12-14-7/h5-6,15H,1-4H2,(H,16,17)(H2,10,13,18)(H,11,12,14)/t6-/m1/s1
InChIKeyMGGVRUBOINMRPE-ZCFIWIBFSA-N
XLogP-1.52
TPSA140.23 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 5-1.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-amino-4-oxo-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid
CID 64530595
3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid
CID 64529603
(2S)-3-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]pentanoic acid
CID 64530796
(2S)-4-amino-4-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 64525694
(2R)-3-hydroxy-2-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]propanoic acid
CID 80756757
2-methyl-5-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid
CID 104686734
(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
(2S)-3-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 64523717
(2R)-3-hydroxy-2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]propanoic acid
CID 80757816
3-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 64526101
3-hydroxy-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 64530002

Frequently Asked Questions

What is the IUPAC name of (2R)-3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid?
The IUPAC name of (2R)-3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid (CID 80756005) is (2R)-3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid.
What is the SMILES notation for (2R)-3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid?
The canonical SMILES for (2R)-3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid is O=C(NCCCc1ncn[nH]1)N[C@H](CO)C(=O)O.
What is the InChIKey of (2R)-3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid?
The InChIKey is MGGVRUBOINMRPE-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H15N5O4/c15-4-6(8(16)17)13-9(18)10-3-1-2-7-11-5-12-14-7/h5-6,15H,1-4H2,(H,16,17)(H2,10,13,18)(H,11,12,14)/t6-/m1/s1.
What are the key properties of (2R)-3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid?
(2R)-3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid has a molecular weight of 257.25 g/mol, XLogP of -1.52, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid is sourced from PubChem (CID 80756005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).