(2S)-2-amino-5-(1H-imidazol-2-ylamino)pentanoic acid

C8H14N4O2 — CID 46237587

IUPAC(2S)-2-amino-5-(1H-imidazol-2-ylamino)pentanoic acid
SMILESN[C@@H](CCCNc1ncc[nH]1)C(=O)O
InChIInChI=1S/C8H14N4O2/c9-6(7(13)14)2-1-3-10-8-11-4-5-12-8/h4-6H,1-3,9H2,(H,13,14)(H2,10,11,12)/t6-/m0/s1
InChIKeyHTVLQCTYKUDJCE-LURJTMIESA-N
MW198.23 g/mol
LogP0.01
Rot. Bonds6

About (2S)-2-amino-5-(1H-imidazol-2-ylamino)pentanoic acid

(2S)-2-amino-5-(1H-imidazol-2-ylamino)pentanoic acid (PubChem CID 46237587) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is (2S)-2-amino-5-(1H-imidazol-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(1H-imidazol-2-ylamino)pentanoic acid
PubChem CID46237587
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC Name(2S)-2-amino-5-(1H-imidazol-2-ylamino)pentanoic acid
SMILESN[C@@H](CCCNc1ncc[nH]1)C(=O)O
InChIInChI=1S/C8H14N4O2/c9-6(7(13)14)2-1-3-10-8-11-4-5-12-8/h4-6H,1-3,9H2,(H,13,14)(H2,10,11,12)/t6-/m0/s1
InChIKeyHTVLQCTYKUDJCE-LURJTMIESA-N
XLogP0.01
TPSA104.03 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-(1H-imidazol-2-ylamino)pentanoic acid?
The IUPAC name of (2S)-2-amino-5-(1H-imidazol-2-ylamino)pentanoic acid (CID 46237587) is (2S)-2-amino-5-(1H-imidazol-2-ylamino)pentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-(1H-imidazol-2-ylamino)pentanoic acid?
The canonical SMILES for (2S)-2-amino-5-(1H-imidazol-2-ylamino)pentanoic acid is N[C@@H](CCCNc1ncc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-(1H-imidazol-2-ylamino)pentanoic acid?
The InChIKey is HTVLQCTYKUDJCE-LURJTMIESA-N. The full InChI is InChI=1S/C8H14N4O2/c9-6(7(13)14)2-1-3-10-8-11-4-5-12-8/h4-6H,1-3,9H2,(H,13,14)(H2,10,11,12)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-5-(1H-imidazol-2-ylamino)pentanoic acid?
(2S)-2-amino-5-(1H-imidazol-2-ylamino)pentanoic acid has a molecular weight of 198.23 g/mol, XLogP of 0.01, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(1H-imidazol-2-ylamino)pentanoic acid is sourced from PubChem (CID 46237587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).