(2S)-2-amino-4-[3-(3-methylimidazol-4-yl)propanoylamino]butanoic acid

C11H18N4O3 — CID 70945512

IUPAC(2S)-2-amino-4-[3-(3-methylimidazol-4-yl)propanoylamino]butanoic acid
SMILESCn1cncc1CCC(=O)NCC[C@H](N)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-15-7-13-6-8(15)2-3-10(16)14-5-4-9(12)11(17)18/h6-7,9H,2-5,12H2,1H3,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyHEUWJGFOVGMCRQ-VIFPVBQESA-N
MW254.29 g/mol
LogP-0.73
Rot. Bonds7

About (2S)-2-amino-4-[3-(3-methylimidazol-4-yl)propanoylamino]butanoic acid

(2S)-2-amino-4-[3-(3-methylimidazol-4-yl)propanoylamino]butanoic acid (PubChem CID 70945512) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is (2S)-2-amino-4-[3-(3-methylimidazol-4-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[3-(3-methylimidazol-4-yl)propanoylamino]butanoic acid
PubChem CID70945512
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name(2S)-2-amino-4-[3-(3-methylimidazol-4-yl)propanoylamino]butanoic acid
SMILESCn1cncc1CCC(=O)NCC[C@H](N)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-15-7-13-6-8(15)2-3-10(16)14-5-4-9(12)11(17)18/h6-7,9H,2-5,12H2,1H3,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyHEUWJGFOVGMCRQ-VIFPVBQESA-N
XLogP-0.73
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid
CID 67703673
2-amino-3-(3-methylimidazol-4-yl)propanoic acid;2-methyl-3-(3-methylimidazol-4-yl)propanoic acid
CID 158192593
2-(3-methylimidazol-4-yl)ethylurea
CID 141391466
(3S)-3-amino-4-(3-methylimidazol-4-yl)butan-2-one
CID 59371796
(2S)-2-amino-4-[3-(methylamino)propanoylamino]butanoic acid
CID 87358924
(2S)-2-amino-3-(3-propylimidazol-4-yl)propanoic acid
CID 54225588
2-hydroxy-4-[(3-methylimidazole-4-carbonyl)amino]butanoic acid
CID 107832370
(2S)-2-hydroxy-4-[(3-methylimidazole-4-carbonyl)amino]butanoic acid
CID 107834565
(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoyl chloride
CID 57324363
(2S)-2-[(3-methylimidazol-4-yl)methylamino]propanoic acid
CID 83193799
2-amino-4-[(2-ethoxyacetyl)amino]butanoic acid
CID 123966527
(2S)-2-amino-3-[3-[(2S)-2-aminopropanoyl]imidazol-4-yl]propanoic acid
CID 69387154

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[3-(3-methylimidazol-4-yl)propanoylamino]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[3-(3-methylimidazol-4-yl)propanoylamino]butanoic acid (CID 70945512) is (2S)-2-amino-4-[3-(3-methylimidazol-4-yl)propanoylamino]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[3-(3-methylimidazol-4-yl)propanoylamino]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[3-(3-methylimidazol-4-yl)propanoylamino]butanoic acid is Cn1cncc1CCC(=O)NCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[3-(3-methylimidazol-4-yl)propanoylamino]butanoic acid?
The InChIKey is HEUWJGFOVGMCRQ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H18N4O3/c1-15-7-13-6-8(15)2-3-10(16)14-5-4-9(12)11(17)18/h6-7,9H,2-5,12H2,1H3,(H,14,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-4-[3-(3-methylimidazol-4-yl)propanoylamino]butanoic acid?
(2S)-2-amino-4-[3-(3-methylimidazol-4-yl)propanoylamino]butanoic acid has a molecular weight of 254.29 g/mol, XLogP of -0.73, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[3-(3-methylimidazol-4-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 70945512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).