(2S)-2-amino-4-[1H-imidazol-5-yl(methyl)amino]butanoic acid

C8H14N4O2 — CID 89124227

IUPAC(2S)-2-amino-4-[1H-imidazol-5-yl(methyl)amino]butanoic acid
SMILESCN(CC[C@H](N)C(=O)O)c1cnc[nH]1
InChIInChI=1S/C8H14N4O2/c1-12(7-4-10-5-11-7)3-2-6(9)8(13)14/h4-6H,2-3,9H2,1H3,(H,10,11)(H,13,14)/t6-/m0/s1
InChIKeyQLXBIJDGDRFKTL-LURJTMIESA-N
MW198.23 g/mol
LogP-0.35
Rot. Bonds5

About (2S)-2-amino-4-[1H-imidazol-5-yl(methyl)amino]butanoic acid

(2S)-2-amino-4-[1H-imidazol-5-yl(methyl)amino]butanoic acid (PubChem CID 89124227) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is (2S)-2-amino-4-[1H-imidazol-5-yl(methyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[1H-imidazol-5-yl(methyl)amino]butanoic acid
PubChem CID89124227
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC Name(2S)-2-amino-4-[1H-imidazol-5-yl(methyl)amino]butanoic acid
SMILESCN(CC[C@H](N)C(=O)O)c1cnc[nH]1
InChIInChI=1S/C8H14N4O2/c1-12(7-4-10-5-11-7)3-2-6(9)8(13)14/h4-6H,2-3,9H2,1H3,(H,10,11)(H,13,14)/t6-/m0/s1
InChIKeyQLXBIJDGDRFKTL-LURJTMIESA-N
XLogP-0.35
TPSA95.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
N-ethyl-N-methyl-1H-imidazol-5-amine
CID 163951508
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 20673262
2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-aminopentanedioic acid
CID 18976964
2-amino-3-(1H-imidazol-5-yl)propanoic acid;molybdenum
CID 174573236
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;gallane
CID 173470688
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;mercury
CID 174719517
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124498
2-amino-3-(1H-imidazol-5-yl)propanoic acid;titanium
CID 88748580
2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124499
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;zinc;dihydrate
CID 67532812
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;formaldehyde
CID 67449717

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[1H-imidazol-5-yl(methyl)amino]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[1H-imidazol-5-yl(methyl)amino]butanoic acid (CID 89124227) is (2S)-2-amino-4-[1H-imidazol-5-yl(methyl)amino]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[1H-imidazol-5-yl(methyl)amino]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[1H-imidazol-5-yl(methyl)amino]butanoic acid is CN(CC[C@H](N)C(=O)O)c1cnc[nH]1.
What is the InChIKey of (2S)-2-amino-4-[1H-imidazol-5-yl(methyl)amino]butanoic acid?
The InChIKey is QLXBIJDGDRFKTL-LURJTMIESA-N. The full InChI is InChI=1S/C8H14N4O2/c1-12(7-4-10-5-11-7)3-2-6(9)8(13)14/h4-6H,2-3,9H2,1H3,(H,10,11)(H,13,14)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-4-[1H-imidazol-5-yl(methyl)amino]butanoic acid?
(2S)-2-amino-4-[1H-imidazol-5-yl(methyl)amino]butanoic acid has a molecular weight of 198.23 g/mol, XLogP of -0.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[1H-imidazol-5-yl(methyl)amino]butanoic acid is sourced from PubChem (CID 89124227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).