(2R)-2-acetamido-3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanylpropanoic acid

C11H16N4O5S — CID 107775158

IUPAC(2R)-2-acetamido-3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanylpropanoic acid
SMILESCCc1nn(C)c(SC[C@H](NC(C)=O)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O5S/c1-4-7-9(15(19)20)10(14(3)13-7)21-5-8(11(17)18)12-6(2)16/h8H,4-5H2,1-3H3,(H,12,16)(H,17,18)/t8-/m0/s1
InChIKeyMXQPOABTLLRXOQ-QMMMGPOBSA-N
MW316.34 g/mol
LogP0.57
Rot. Bonds7

About (2R)-2-acetamido-3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanylpropanoic acid

(2R)-2-acetamido-3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanylpropanoic acid (PubChem CID 107775158) has the molecular formula C11H16N4O5S and a molecular weight of 316.34 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanylpropanoic acid
PubChem CID107775158
Molecular FormulaC11H16N4O5S
Molecular Weight316.34 g/mol
Exact Mass316.08
IUPAC Name(2R)-2-acetamido-3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanylpropanoic acid
SMILESCCc1nn(C)c(SC[C@H](NC(C)=O)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O5S/c1-4-7-9(15(19)20)10(14(3)13-7)21-5-8(11(17)18)12-6(2)16/h8H,4-5H2,1-3H3,(H,12,16)(H,17,18)/t8-/m0/s1
InChIKeyMXQPOABTLLRXOQ-QMMMGPOBSA-N
XLogP0.57
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(3,5-Dimethyl-4-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359382
(4R)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 61143602
3-(3-Ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid
CID 66013963
2-Methyl-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)sulfanylpropanoic acid
CID 66014284
3-(3-Ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanylpropanoic acid
CID 66015956
2-(3-Ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanylpropanoic acid
CID 66015957
2-(3-Ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanylacetic acid
CID 66015958
3-(1-Methyl-4-nitro-3-propylpyrazol-5-yl)sulfanylpropanoic acid
CID 66016677
2-(1-Methyl-4-nitro-3-propylpyrazol-5-yl)sulfanylpropanoic acid
CID 66016678
2-(1-Methyl-4-nitro-3-propylpyrazol-5-yl)sulfanylacetic acid
CID 66016679
2-Methyl-3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylpropanoic acid
CID 66017974
3-(3-Ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanylbutanoic acid
CID 66115043

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanylpropanoic acid (CID 107775158) is (2R)-2-acetamido-3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanylpropanoic acid is CCc1nn(C)c(SC[C@H](NC(C)=O)C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of (2R)-2-acetamido-3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanylpropanoic acid?
The InChIKey is MXQPOABTLLRXOQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16N4O5S/c1-4-7-9(15(19)20)10(14(3)13-7)21-5-8(11(17)18)12-6(2)16/h8H,4-5H2,1-3H3,(H,12,16)(H,17,18)/t8-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanylpropanoic acid?
(2R)-2-acetamido-3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanylpropanoic acid has a molecular weight of 316.34 g/mol, XLogP of 0.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanylpropanoic acid is sourced from PubChem (CID 107775158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).