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

C13H22N4O3 — CID 107864266

IUPAC2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCC(CC)(CN)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C13H22N4O3/c1-3-13(4-2,7-14)12(20)17-10(11(18)19)5-9-6-15-8-16-9/h6,8,10H,3-5,7,14H2,1-2H3,(H,15,16)(H,17,20)(H,18,19)
InChIKeyFGHPRCOEQJNZHP-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.29
Rot. Bonds8

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

2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 107864266) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID107864266
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCC(CC)(CN)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C13H22N4O3/c1-3-13(4-2,7-14)12(20)17-10(11(18)19)5-9-6-15-8-16-9/h6,8,10H,3-5,7,14H2,1-2H3,(H,15,16)(H,17,20)(H,18,19)
InChIKeyFGHPRCOEQJNZHP-UHFFFAOYSA-N
XLogP0.29
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-amino-2-ethylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103869361
(2S)-2-(ethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 61188865
3-(1H-imidazol-5-yl)-2-(3-methylpentan-3-ylcarbamoylamino)propanoic acid
CID 106330520
(2R)-2-[(3-amino-2-methylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103870459
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
(2S)-3-(1H-imidazol-5-yl)-2-(2-methylsulfanylethylcarbamoylamino)propanoic acid
CID 63959935
(2S)-2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 65229461
2-(3-aminopentanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 107864243
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-(aminomethyl)-2-ethylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 107864266) is 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CCC(CC)(CN)C(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is FGHPRCOEQJNZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-3-13(4-2,7-14)12(20)17-10(11(18)19)5-9-6-15-8-16-9/h6,8,10H,3-5,7,14H2,1-2H3,(H,15,16)(H,17,20)(H,18,19).
What are the key properties of 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 282.34 g/mol, XLogP of 0.29, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 107864266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).