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

C11H16N4O5 — CID 107864217

IUPAC2-[(2-amino-3-ethoxy-3-oxopropanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCOC(=O)C(N)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C11H16N4O5/c1-2-20-11(19)8(12)9(16)15-7(10(17)18)3-6-4-13-5-14-6/h4-5,7-8H,2-3,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyCAYDBRMVNUENQV-UHFFFAOYSA-N
MW284.27 g/mol
LogP-1.59
Rot. Bonds7

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

2-[(2-amino-3-ethoxy-3-oxopropanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 107864217) has the molecular formula C11H16N4O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is 2-[(2-amino-3-ethoxy-3-oxopropanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[(2-amino-3-ethoxy-3-oxopropanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID107864217
Molecular FormulaC11H16N4O5
Molecular Weight284.27 g/mol
Exact Mass284.11
IUPAC Name2-[(2-amino-3-ethoxy-3-oxopropanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCOC(=O)C(N)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C11H16N4O5/c1-2-20-11(19)8(12)9(16)15-7(10(17)18)3-6-4-13-5-14-6/h4-5,7-8H,2-3,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyCAYDBRMVNUENQV-UHFFFAOYSA-N
XLogP-1.59
TPSA147.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 5-1.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103869358
(2S)-2-(ethoxycarbothioylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 175665144
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
2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18221760
2-(2-ethylbutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 43184423
(2R)-2-[(3-amino-2-methylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103870459
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18495992
3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid
CID 18501870
acetic acid;(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 131697988
(2R)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103870414
2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]butanoic acid
CID 4060209
(2R)-2-[(2-ethoxyacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 28777519

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-ethoxy-3-oxopropanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[(2-amino-3-ethoxy-3-oxopropanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 107864217) is 2-[(2-amino-3-ethoxy-3-oxopropanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[(2-amino-3-ethoxy-3-oxopropanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[(2-amino-3-ethoxy-3-oxopropanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is CCOC(=O)C(N)C(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-[(2-amino-3-ethoxy-3-oxopropanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is CAYDBRMVNUENQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O5/c1-2-20-11(19)8(12)9(16)15-7(10(17)18)3-6-4-13-5-14-6/h4-5,7-8H,2-3,12H2,1H3,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 2-[(2-amino-3-ethoxy-3-oxopropanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[(2-amino-3-ethoxy-3-oxopropanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 284.27 g/mol, XLogP of -1.59, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3-ethoxy-3-oxopropanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 107864217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).