(2S)-2-amino-5-(1,2,4-triazin-3-ylamino)pentanoic acid

C8H13N5O2 — CID 67355937

IUPAC(2S)-2-amino-5-(1,2,4-triazin-3-ylamino)pentanoic acid
SMILESN[C@@H](CCCNc1nccnn1)C(=O)O
InChIInChI=1S/C8H13N5O2/c9-6(7(14)15)2-1-3-10-8-11-4-5-12-13-8/h4-6H,1-3,9H2,(H,14,15)(H,10,11,13)/t6-/m0/s1
InChIKeyTVNBKQZISQTICU-LURJTMIESA-N
MW211.22 g/mol
LogP-0.52
Rot. Bonds6

About (2S)-2-amino-5-(1,2,4-triazin-3-ylamino)pentanoic acid

(2S)-2-amino-5-(1,2,4-triazin-3-ylamino)pentanoic acid (PubChem CID 67355937) has the molecular formula C8H13N5O2 and a molecular weight of 211.22 g/mol. Its IUPAC name is (2S)-2-amino-5-(1,2,4-triazin-3-ylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(1,2,4-triazin-3-ylamino)pentanoic acid
PubChem CID67355937
Molecular FormulaC8H13N5O2
Molecular Weight211.22 g/mol
Exact Mass211.11
IUPAC Name(2S)-2-amino-5-(1,2,4-triazin-3-ylamino)pentanoic acid
SMILESN[C@@H](CCCNc1nccnn1)C(=O)O
InChIInChI=1S/C8H13N5O2/c9-6(7(14)15)2-1-3-10-8-11-4-5-12-13-8/h4-6H,1-3,9H2,(H,14,15)(H,10,11,13)/t6-/m0/s1
InChIKeyTVNBKQZISQTICU-LURJTMIESA-N
XLogP-0.52
TPSA114.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(1,2,4-triazin-3-ylamino)pentanoic acid?
The IUPAC name of (2S)-2-amino-5-(1,2,4-triazin-3-ylamino)pentanoic acid (CID 67355937) is (2S)-2-amino-5-(1,2,4-triazin-3-ylamino)pentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-(1,2,4-triazin-3-ylamino)pentanoic acid?
The canonical SMILES for (2S)-2-amino-5-(1,2,4-triazin-3-ylamino)pentanoic acid is N[C@@H](CCCNc1nccnn1)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-(1,2,4-triazin-3-ylamino)pentanoic acid?
The InChIKey is TVNBKQZISQTICU-LURJTMIESA-N. The full InChI is InChI=1S/C8H13N5O2/c9-6(7(14)15)2-1-3-10-8-11-4-5-12-13-8/h4-6H,1-3,9H2,(H,14,15)(H,10,11,13)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-5-(1,2,4-triazin-3-ylamino)pentanoic acid?
(2S)-2-amino-5-(1,2,4-triazin-3-ylamino)pentanoic acid has a molecular weight of 211.22 g/mol, XLogP of -0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(1,2,4-triazin-3-ylamino)pentanoic acid is sourced from PubChem (CID 67355937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).