(2S)-3-(1H-imidazol-5-yl)-2-[(5-oxopiperazine-2-carbonyl)amino]propanoic acid

C11H15N5O4 — CID 107435629

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-[(5-oxopiperazine-2-carbonyl)amino]propanoic acid
SMILESO=C1CNC(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)CN1
InChIInChI=1S/C11H15N5O4/c17-9-4-13-8(3-14-9)10(18)16-7(11(19)20)1-6-2-12-5-15-6/h2,5,7-8,13H,1,3-4H2,(H,12,15)(H,14,17)(H,16,18)(H,19,20)/t7-,8?/m0/s1
InChIKeyHPQVRQUVPDEQPW-JAMMHHFISA-N
MW281.27 g/mol
LogP-2.39
Rot. Bonds5

About (2S)-3-(1H-imidazol-5-yl)-2-[(5-oxopiperazine-2-carbonyl)amino]propanoic acid

(2S)-3-(1H-imidazol-5-yl)-2-[(5-oxopiperazine-2-carbonyl)amino]propanoic acid (PubChem CID 107435629) has the molecular formula C11H15N5O4 and a molecular weight of 281.27 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-[(5-oxopiperazine-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-[(5-oxopiperazine-2-carbonyl)amino]propanoic acid
PubChem CID107435629
Molecular FormulaC11H15N5O4
Molecular Weight281.27 g/mol
Exact Mass281.11
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-[(5-oxopiperazine-2-carbonyl)amino]propanoic acid
SMILESO=C1CNC(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)CN1
InChIInChI=1S/C11H15N5O4/c17-9-4-13-8(3-14-9)10(18)16-7(11(19)20)1-6-2-12-5-15-6/h2,5,7-8,13H,1,3-4H2,(H,12,15)(H,14,17)(H,16,18)(H,19,20)/t7-,8?/m0/s1
InChIKeyHPQVRQUVPDEQPW-JAMMHHFISA-N
XLogP-2.39
TPSA136.21 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 5-2.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid
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(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
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(2R)-2-(cycloheptanecarbonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 104894167
3-(1H-imidazol-5-yl)-2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]propanoic acid
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3-(1H-imidazol-5-yl)-2-(piperidine-3-carbonylamino)propanoic acid
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3-(1H-imidazol-5-yl)-2-[(3-methylpyrrolidine-2-carbonyl)amino]propanoic acid
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(2S)-2-[[2-(azetidin-3-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
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(2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[(5-oxopiperazine-2-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[(5-oxopiperazine-2-carbonyl)amino]propanoic acid (CID 107435629) is (2S)-3-(1H-imidazol-5-yl)-2-[(5-oxopiperazine-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-[(5-oxopiperazine-2-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-[(5-oxopiperazine-2-carbonyl)amino]propanoic acid is O=C1CNC(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)CN1.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-[(5-oxopiperazine-2-carbonyl)amino]propanoic acid?
The InChIKey is HPQVRQUVPDEQPW-JAMMHHFISA-N. The full InChI is InChI=1S/C11H15N5O4/c17-9-4-13-8(3-14-9)10(18)16-7(11(19)20)1-6-2-12-5-15-6/h2,5,7-8,13H,1,3-4H2,(H,12,15)(H,14,17)(H,16,18)(H,19,20)/t7-,8?/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-[(5-oxopiperazine-2-carbonyl)amino]propanoic acid?
(2S)-3-(1H-imidazol-5-yl)-2-[(5-oxopiperazine-2-carbonyl)amino]propanoic acid has a molecular weight of 281.27 g/mol, XLogP of -2.39, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-5-yl)-2-[(5-oxopiperazine-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 107435629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).