(2S)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]pentanoic acid

C11H18N4O3 — CID 107567139

IUPAC(2S)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)NCCc1cnc[nH]1)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-2-3-9(10(16)17)15-11(18)13-5-4-8-6-12-7-14-8/h6-7,9H,2-5H2,1H3,(H,12,14)(H,16,17)(H2,13,15,18)/t9-/m0/s1
InChIKeyFTVMCFJXHMRGON-VIFPVBQESA-N
MW254.29 g/mol
LogP0.50
Rot. Bonds7

About (2S)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]pentanoic acid

(2S)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]pentanoic acid (PubChem CID 107567139) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is (2S)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]pentanoic acid
PubChem CID107567139
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name(2S)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)NCCc1cnc[nH]1)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-2-3-9(10(16)17)15-11(18)13-5-4-8-6-12-7-14-8/h6-7,9H,2-5H2,1H3,(H,12,14)(H,16,17)(H2,13,15,18)/t9-/m0/s1
InChIKeyFTVMCFJXHMRGON-VIFPVBQESA-N
XLogP0.50
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1H-imidazol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 65231297
(2S)-5-amino-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-5-oxopentanoic acid
CID 65231156
1-ethyl-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 65231782
(2S)-2-(ethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 61188865
5-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]hexanoic acid
CID 82849089
(2S)-4-hydroxy-2-(1H-imidazol-5-ylmethylcarbamoylamino)butanoic acid
CID 107828209
3-(1H-imidazol-5-yl)-2-(3-oxobutylcarbamoylamino)propanoic acid
CID 118534669
(2S)-3-(1H-imidazol-5-yl)-2-(2-methylsulfanylethylcarbamoylamino)propanoic acid
CID 63959935
(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 83113392
(2S)-3-(1H-imidazol-5-yl)-2-(3-methylsulfanylpropylcarbamoylamino)propanoic acid
CID 63958986
2-acetamido-N-[2-(1H-imidazol-5-yl)ethyl]butanamide
CID 54153226
3-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-methylbutanoic acid
CID 65231716

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]pentanoic acid?
The IUPAC name of (2S)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]pentanoic acid (CID 107567139) is (2S)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]pentanoic acid is CCC[C@H](NC(=O)NCCc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]pentanoic acid?
The InChIKey is FTVMCFJXHMRGON-VIFPVBQESA-N. The full InChI is InChI=1S/C11H18N4O3/c1-2-3-9(10(16)17)15-11(18)13-5-4-8-6-12-7-14-8/h6-7,9H,2-5H2,1H3,(H,12,14)(H,16,17)(H2,13,15,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]pentanoic acid?
(2S)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]pentanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.50, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 107567139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).