(2S)-2-(4-aminobutanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid

C11H18N4O3 — CID 20849429

IUPAC(2S)-2-(4-aminobutanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid
SMILESCn1cncc1C[C@H](NC(=O)CCCN)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-15-7-13-6-8(15)5-9(11(17)18)14-10(16)3-2-4-12/h6-7,9H,2-5,12H2,1H3,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyHXBKNURIXGGFCX-VIFPVBQESA-N
MW254.29 g/mol
LogP-0.73
Rot. Bonds7

About (2S)-2-(4-aminobutanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid

(2S)-2-(4-aminobutanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid (PubChem CID 20849429) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is (2S)-2-(4-aminobutanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-aminobutanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid
PubChem CID20849429
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name(2S)-2-(4-aminobutanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid
SMILESCn1cncc1C[C@H](NC(=O)CCCN)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-15-7-13-6-8(15)5-9(11(17)18)14-10(16)3-2-4-12/h6-7,9H,2-5,12H2,1H3,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyHXBKNURIXGGFCX-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-aminobutanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid?
The IUPAC name of (2S)-2-(4-aminobutanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid (CID 20849429) is (2S)-2-(4-aminobutanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(4-aminobutanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid?
The canonical SMILES for (2S)-2-(4-aminobutanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid is Cn1cncc1C[C@H](NC(=O)CCCN)C(=O)O.
What is the InChIKey of (2S)-2-(4-aminobutanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid?
The InChIKey is HXBKNURIXGGFCX-VIFPVBQESA-N. The full InChI is InChI=1S/C11H18N4O3/c1-15-7-13-6-8(15)5-9(11(17)18)14-10(16)3-2-4-12/h6-7,9H,2-5,12H2,1H3,(H,14,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-(4-aminobutanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid?
(2S)-2-(4-aminobutanoylamino)-3-(3-methylimidazol-4-yl)propanoic 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-(4-aminobutanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid is sourced from PubChem (CID 20849429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).