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

C7H12N4O2 — CID 45259048

IUPAC(2S)-2-amino-4-(2-amino-1H-imidazol-5-yl)butanoic acid
SMILESNc1ncc(CC[C@H](N)C(=O)O)[nH]1
InChIInChI=1S/C7H12N4O2/c8-5(6(12)13)2-1-4-3-10-7(9)11-4/h3,5H,1-2,8H2,(H,12,13)(H3,9,10,11)/t5-/m0/s1
InChIKeyFXIIKDXCDODGRI-YFKPBYRVSA-N
MW184.20 g/mol
LogP-0.66
Rot. Bonds4

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

(2S)-2-amino-4-(2-amino-1H-imidazol-5-yl)butanoic acid (PubChem CID 45259048) has the molecular formula C7H12N4O2 and a molecular weight of 184.20 g/mol. Its IUPAC name is (2S)-2-amino-4-(2-amino-1H-imidazol-5-yl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(2-amino-1H-imidazol-5-yl)butanoic acid
PubChem CID45259048
Molecular FormulaC7H12N4O2
Molecular Weight184.20 g/mol
Exact Mass184.10
IUPAC Name(2S)-2-amino-4-(2-amino-1H-imidazol-5-yl)butanoic acid
SMILESNc1ncc(CC[C@H](N)C(=O)O)[nH]1
InChIInChI=1S/C7H12N4O2/c8-5(6(12)13)2-1-4-3-10-7(9)11-4/h3,5H,1-2,8H2,(H,12,13)(H3,9,10,11)/t5-/m0/s1
InChIKeyFXIIKDXCDODGRI-YFKPBYRVSA-N
XLogP-0.66
TPSA118.02 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

L-Histidine
CID 6274
Carnosine
CID 439224
Histidine Monohydrochloride
CID 66091
3-Methyl-L-Histidine
CID 64969
1H-Imidazole-5-propanoic acid
CID 70630
1-Methyl-L-histidine
CID 92105
(2S)-2-ammonio-3-(1H-imidazol-4-yl)propanoate
CID 6971009
D-Histidine
CID 71083
DL-histidine
CID 773
N-Acetyl-L-histidine
CID 75619
glycyl-L-histidyl-L-lysine
CID 73587
N-Acetyl-L-carnosine
CID 9903482

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(2-amino-1H-imidazol-5-yl)butanoic acid?
The IUPAC name of (2S)-2-amino-4-(2-amino-1H-imidazol-5-yl)butanoic acid (CID 45259048) is (2S)-2-amino-4-(2-amino-1H-imidazol-5-yl)butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(2-amino-1H-imidazol-5-yl)butanoic acid?
The canonical SMILES for (2S)-2-amino-4-(2-amino-1H-imidazol-5-yl)butanoic acid is Nc1ncc(CC[C@H](N)C(=O)O)[nH]1.
What is the InChIKey of (2S)-2-amino-4-(2-amino-1H-imidazol-5-yl)butanoic acid?
The InChIKey is FXIIKDXCDODGRI-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12N4O2/c8-5(6(12)13)2-1-4-3-10-7(9)11-4/h3,5H,1-2,8H2,(H,12,13)(H3,9,10,11)/t5-/m0/s1.
What are the key properties of (2S)-2-amino-4-(2-amino-1H-imidazol-5-yl)butanoic acid?
(2S)-2-amino-4-(2-amino-1H-imidazol-5-yl)butanoic acid has a molecular weight of 184.20 g/mol, XLogP of -0.66, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(2-amino-1H-imidazol-5-yl)butanoic acid is sourced from PubChem (CID 45259048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).