imidazol-1-yl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate

C11H13N5O3 — CID 175041384

IUPACimidazol-1-yl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate
SMILESCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)On1ccnc1
InChIInChI=1S/C11H13N5O3/c1-8(17)15-10(4-9-5-13-6-14-9)11(18)19-16-3-2-12-7-16/h2-3,5-7,10H,4H2,1H3,(H,13,14)(H,15,17)/t10-/m0/s1
InChIKeyNHKQFLQISMAHQU-JTQLQIEISA-N
MW263.26 g/mol
LogP-0.69
Rot. Bonds5

About imidazol-1-yl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate

imidazol-1-yl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate (PubChem CID 175041384) has the molecular formula C11H13N5O3 and a molecular weight of 263.26 g/mol. Its IUPAC name is imidazol-1-yl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Nameimidazol-1-yl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate
PubChem CID175041384
Molecular FormulaC11H13N5O3
Molecular Weight263.26 g/mol
Exact Mass263.10
IUPAC Nameimidazol-1-yl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate
SMILESCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)On1ccnc1
InChIInChI=1S/C11H13N5O3/c1-8(17)15-10(4-9-5-13-6-14-9)11(18)19-16-3-2-12-7-16/h2-3,5-7,10H,4H2,1H3,(H,13,14)(H,15,17)/t10-/m0/s1
InChIKeyNHKQFLQISMAHQU-JTQLQIEISA-N
XLogP-0.69
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-acetamido-3-(1H-imidazol-5-yl)propanoate
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CID 19939260
[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl] 3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 175257691
methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
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ethyl (2R)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
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methyl (2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylcarbamoylamino)propanoate
CID 107876561
methyl (2S)-2-(dimethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate
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(2S)-2-amino-1-imidazol-1-yl-3-(1H-imidazol-5-yl)propan-1-one
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(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]propanamide
CID 58213399
[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-acetamido-3-(1H-imidazol-5-yl)propanoate
CID 176774202
4-(1H-imidazol-5-yl)-3-(iodoamino)butan-2-one
CID 152954292
methyl 3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
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Frequently Asked Questions

What is the IUPAC name of imidazol-1-yl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of imidazol-1-yl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate (CID 175041384) is imidazol-1-yl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for imidazol-1-yl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for imidazol-1-yl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate is CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)On1ccnc1.
What is the InChIKey of imidazol-1-yl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is NHKQFLQISMAHQU-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13N5O3/c1-8(17)15-10(4-9-5-13-6-14-9)11(18)19-16-3-2-12-7-16/h2-3,5-7,10H,4H2,1H3,(H,13,14)(H,15,17)/t10-/m0/s1.
What are the key properties of imidazol-1-yl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate?
imidazol-1-yl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 263.26 g/mol, XLogP of -0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for imidazol-1-yl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 175041384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).