(2S)-2-[4-[(1S)-1,5-diaminopentyl]triazol-1-yl]-4-methylpentanoic acid

C13H25N5O2 — CID 137350053

IUPAC(2S)-2-[4-[(1S)-1,5-diaminopentyl]triazol-1-yl]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)n1cc([C@@H](N)CCCCN)nn1
InChIInChI=1S/C13H25N5O2/c1-9(2)7-12(13(19)20)18-8-11(16-17-18)10(15)5-3-4-6-14/h8-10,12H,3-7,14-15H2,1-2H3,(H,19,20)/t10-,12-/m0/s1
InChIKeyWSJIJIRRZCOJIG-JQWIXIFHSA-N
MW283.38 g/mol
LogP1.08
Rot. Bonds9

About (2S)-2-[4-[(1S)-1,5-diaminopentyl]triazol-1-yl]-4-methylpentanoic acid

(2S)-2-[4-[(1S)-1,5-diaminopentyl]triazol-1-yl]-4-methylpentanoic acid (PubChem CID 137350053) has the molecular formula C13H25N5O2 and a molecular weight of 283.38 g/mol. Its IUPAC name is (2S)-2-[4-[(1S)-1,5-diaminopentyl]triazol-1-yl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[(1S)-1,5-diaminopentyl]triazol-1-yl]-4-methylpentanoic acid
PubChem CID137350053
Molecular FormulaC13H25N5O2
Molecular Weight283.38 g/mol
Exact Mass283.20
IUPAC Name(2S)-2-[4-[(1S)-1,5-diaminopentyl]triazol-1-yl]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)n1cc([C@@H](N)CCCCN)nn1
InChIInChI=1S/C13H25N5O2/c1-9(2)7-12(13(19)20)18-8-11(16-17-18)10(15)5-3-4-6-14/h8-10,12H,3-7,14-15H2,1-2H3,(H,19,20)/t10-,12-/m0/s1
InChIKeyWSJIJIRRZCOJIG-JQWIXIFHSA-N
XLogP1.08
TPSA120.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 51.08
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-[4-[(1S)-1,5-diaminopentyl]triazol-1-yl]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[4-[(1S)-1,5-diaminopentyl]triazol-1-yl]-4-methylpentanoic acid (CID 137350053) is (2S)-2-[4-[(1S)-1,5-diaminopentyl]triazol-1-yl]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[4-[(1S)-1,5-diaminopentyl]triazol-1-yl]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[4-[(1S)-1,5-diaminopentyl]triazol-1-yl]-4-methylpentanoic acid is CC(C)C[C@@H](C(=O)O)n1cc([C@@H](N)CCCCN)nn1.
What is the InChIKey of (2S)-2-[4-[(1S)-1,5-diaminopentyl]triazol-1-yl]-4-methylpentanoic acid?
The InChIKey is WSJIJIRRZCOJIG-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H25N5O2/c1-9(2)7-12(13(19)20)18-8-11(16-17-18)10(15)5-3-4-6-14/h8-10,12H,3-7,14-15H2,1-2H3,(H,19,20)/t10-,12-/m0/s1.
What are the key properties of (2S)-2-[4-[(1S)-1,5-diaminopentyl]triazol-1-yl]-4-methylpentanoic acid?
(2S)-2-[4-[(1S)-1,5-diaminopentyl]triazol-1-yl]-4-methylpentanoic acid has a molecular weight of 283.38 g/mol, XLogP of 1.08, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(1S)-1,5-diaminopentyl]triazol-1-yl]-4-methylpentanoic acid is sourced from PubChem (CID 137350053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).