(2S)-2-amino-5-[(2-methyl-1,2,4-triazol-3-yl)methylamino]pentanoic acid

C9H17N5O2 — CID 67356094

IUPAC(2S)-2-amino-5-[(2-methyl-1,2,4-triazol-3-yl)methylamino]pentanoic acid
SMILESCn1ncnc1CNCCC[C@H](N)C(=O)O
InChIInChI=1S/C9H17N5O2/c1-14-8(12-6-13-14)5-11-4-2-3-7(10)9(15)16/h6-7,11H,2-5,10H2,1H3,(H,15,16)/t7-/m0/s1
InChIKeyUDHXVZROCDIVEA-ZETCQYMHSA-N
MW227.27 g/mol
LogP-0.90
Rot. Bonds7

About (2S)-2-amino-5-[(2-methyl-1,2,4-triazol-3-yl)methylamino]pentanoic acid

(2S)-2-amino-5-[(2-methyl-1,2,4-triazol-3-yl)methylamino]pentanoic acid (PubChem CID 67356094) has the molecular formula C9H17N5O2 and a molecular weight of 227.27 g/mol. Its IUPAC name is (2S)-2-amino-5-[(2-methyl-1,2,4-triazol-3-yl)methylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[(2-methyl-1,2,4-triazol-3-yl)methylamino]pentanoic acid
PubChem CID67356094
Molecular FormulaC9H17N5O2
Molecular Weight227.27 g/mol
Exact Mass227.14
IUPAC Name(2S)-2-amino-5-[(2-methyl-1,2,4-triazol-3-yl)methylamino]pentanoic acid
SMILESCn1ncnc1CNCCC[C@H](N)C(=O)O
InChIInChI=1S/C9H17N5O2/c1-14-8(12-6-13-14)5-11-4-2-3-7(10)9(15)16/h6-7,11H,2-5,10H2,1H3,(H,15,16)/t7-/m0/s1
InChIKeyUDHXVZROCDIVEA-ZETCQYMHSA-N
XLogP-0.90
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 5-0.90
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-[(2-methyl-1,2,4-triazol-3-yl)methylamino]pentanoic acid?
The IUPAC name of (2S)-2-amino-5-[(2-methyl-1,2,4-triazol-3-yl)methylamino]pentanoic acid (CID 67356094) is (2S)-2-amino-5-[(2-methyl-1,2,4-triazol-3-yl)methylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[(2-methyl-1,2,4-triazol-3-yl)methylamino]pentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[(2-methyl-1,2,4-triazol-3-yl)methylamino]pentanoic acid is Cn1ncnc1CNCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[(2-methyl-1,2,4-triazol-3-yl)methylamino]pentanoic acid?
The InChIKey is UDHXVZROCDIVEA-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17N5O2/c1-14-8(12-6-13-14)5-11-4-2-3-7(10)9(15)16/h6-7,11H,2-5,10H2,1H3,(H,15,16)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-5-[(2-methyl-1,2,4-triazol-3-yl)methylamino]pentanoic acid?
(2S)-2-amino-5-[(2-methyl-1,2,4-triazol-3-yl)methylamino]pentanoic acid has a molecular weight of 227.27 g/mol, XLogP of -0.90, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[(2-methyl-1,2,4-triazol-3-yl)methylamino]pentanoic acid is sourced from PubChem (CID 67356094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).