(2S)-2-(ethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid

C9H14N4O3 — CID 61188865

IUPAC(2S)-2-(ethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCNC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C9H14N4O3/c1-2-11-9(16)13-7(8(14)15)3-6-4-10-5-12-6/h4-5,7H,2-3H2,1H3,(H,10,12)(H,14,15)(H2,11,13,16)/t7-/m0/s1
InChIKeyZTKJKMDQGCOSMI-ZETCQYMHSA-N
MW226.24 g/mol
LogP-0.28
Rot. Bonds5

About (2S)-2-(ethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-(ethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 61188865) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is (2S)-2-(ethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(ethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID61188865
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name(2S)-2-(ethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCNC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C9H14N4O3/c1-2-11-9(16)13-7(8(14)15)3-6-4-10-5-12-6/h4-5,7H,2-3H2,1H3,(H,10,12)(H,14,15)(H2,11,13,16)/t7-/m0/s1
InChIKeyZTKJKMDQGCOSMI-ZETCQYMHSA-N
XLogP-0.28
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

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(2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
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(2R)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(ethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-(ethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid (CID 61188865) is (2S)-2-(ethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(ethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-(ethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid is CCNC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-(ethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is ZTKJKMDQGCOSMI-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-2-11-9(16)13-7(8(14)15)3-6-4-10-5-12-6/h4-5,7H,2-3H2,1H3,(H,10,12)(H,14,15)(H2,11,13,16)/t7-/m0/s1.
What are the key properties of (2S)-2-(ethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-(ethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 226.24 g/mol, XLogP of -0.28, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(ethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 61188865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).