2-[(2-amino-2-ethylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

C12H20N4O3 — CID 103869361

IUPAC2-[(2-amino-2-ethylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCC(N)(CC)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H20N4O3/c1-3-12(13,4-2)11(19)16-9(10(17)18)5-8-6-14-7-15-8/h6-7,9H,3-5,13H2,1-2H3,(H,14,15)(H,16,19)(H,17,18)
InChIKeyTYOYBUGNRIZXFT-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.04
Rot. Bonds7

About 2-[(2-amino-2-ethylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[(2-amino-2-ethylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 103869361) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-[(2-amino-2-ethylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[(2-amino-2-ethylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID103869361
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name2-[(2-amino-2-ethylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCC(N)(CC)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H20N4O3/c1-3-12(13,4-2)11(19)16-9(10(17)18)5-8-6-14-7-15-8/h6-7,9H,3-5,13H2,1-2H3,(H,14,15)(H,16,19)(H,17,18)
InChIKeyTYOYBUGNRIZXFT-UHFFFAOYSA-N
XLogP0.04
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107864266
3-(1H-imidazol-5-yl)-2-(3-methylpentan-3-ylcarbamoylamino)propanoic acid
CID 106330520
(2S)-2-(ethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 61188865
(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride
CID 18611837
2-[(4-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 77015010
2-(2-ethylbutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 43184423
(2S)-2-(ethoxycarbothioylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 175665144
(2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 175906172
(2R)-2-[(3-amino-2-methylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103870459
2-(3-aminopentanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 107864243
(2R)-2-[(2-ethoxyacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 28777519
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18235924

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-ethylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[(2-amino-2-ethylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 103869361) is 2-[(2-amino-2-ethylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[(2-amino-2-ethylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[(2-amino-2-ethylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is CCC(N)(CC)C(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-[(2-amino-2-ethylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is TYOYBUGNRIZXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-3-12(13,4-2)11(19)16-9(10(17)18)5-8-6-14-7-15-8/h6-7,9H,3-5,13H2,1-2H3,(H,14,15)(H,16,19)(H,17,18).
What are the key properties of 2-[(2-amino-2-ethylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[(2-amino-2-ethylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 268.32 g/mol, XLogP of 0.04, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-ethylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 103869361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).