(2R)-3-(1H-imidazol-5-yl)-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]propanoic acid

C11H18N4O5S — CID 104895272

IUPAC(2R)-3-(1H-imidazol-5-yl)-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]propanoic acid
SMILESCN(CCS(C)(=O)=O)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C11H18N4O5S/c1-15(3-4-21(2,19)20)11(18)14-9(10(16)17)5-8-6-12-7-13-8/h6-7,9H,3-5H2,1-2H3,(H,12,13)(H,14,18)(H,16,17)/t9-/m1/s1
InChIKeyHBXCPSZEQOWNFO-SECBINFHSA-N
MW318.36 g/mol
LogP-0.91
Rot. Bonds7

About (2R)-3-(1H-imidazol-5-yl)-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]propanoic acid

(2R)-3-(1H-imidazol-5-yl)-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]propanoic acid (PubChem CID 104895272) has the molecular formula C11H18N4O5S and a molecular weight of 318.36 g/mol. Its IUPAC name is (2R)-3-(1H-imidazol-5-yl)-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1H-imidazol-5-yl)-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]propanoic acid
PubChem CID104895272
Molecular FormulaC11H18N4O5S
Molecular Weight318.36 g/mol
Exact Mass318.10
IUPAC Name(2R)-3-(1H-imidazol-5-yl)-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]propanoic acid
SMILESCN(CCS(C)(=O)=O)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C11H18N4O5S/c1-15(3-4-21(2,19)20)11(18)14-9(10(16)17)5-8-6-12-7-13-8/h6-7,9H,3-5H2,1-2H3,(H,12,13)(H,14,18)(H,16,17)/t9-/m1/s1
InChIKeyHBXCPSZEQOWNFO-SECBINFHSA-N
XLogP-0.91
TPSA132.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
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(2S)-3-(1H-imidazol-5-yl)-2-[[methyl(pentyl)carbamoyl]amino]propanoic acid
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(2R)-2-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
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(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
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2-(2-ethylbutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
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3-(1H-imidazol-5-yl)-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-imidazol-5-yl)-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-(1H-imidazol-5-yl)-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]propanoic acid (CID 104895272) is (2R)-3-(1H-imidazol-5-yl)-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-(1H-imidazol-5-yl)-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-(1H-imidazol-5-yl)-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]propanoic acid is CN(CCS(C)(=O)=O)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2R)-3-(1H-imidazol-5-yl)-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]propanoic acid?
The InChIKey is HBXCPSZEQOWNFO-SECBINFHSA-N. The full InChI is InChI=1S/C11H18N4O5S/c1-15(3-4-21(2,19)20)11(18)14-9(10(16)17)5-8-6-12-7-13-8/h6-7,9H,3-5H2,1-2H3,(H,12,13)(H,14,18)(H,16,17)/t9-/m1/s1.
What are the key properties of (2R)-3-(1H-imidazol-5-yl)-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]propanoic acid?
(2R)-3-(1H-imidazol-5-yl)-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]propanoic acid has a molecular weight of 318.36 g/mol, XLogP of -0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1H-imidazol-5-yl)-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 104895272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).