(2R)-2-[(1-ethylpyrazol-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid

C11H18N4O3S — CID 114251107

IUPAC(2R)-2-[(1-ethylpyrazol-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCCn1ccc(NC(=O)N[C@H](CCSC)C(=O)O)n1
InChIInChI=1S/C11H18N4O3S/c1-3-15-6-4-9(14-15)13-11(18)12-8(10(16)17)5-7-19-2/h4,6,8H,3,5,7H2,1-2H3,(H,16,17)(H2,12,13,14,18)/t8-/m1/s1
InChIKeyGIWINIAICNMOBE-MRVPVSSYSA-N
MW286.36 g/mol
LogP1.23
Rot. Bonds7

About (2R)-2-[(1-ethylpyrazol-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid

(2R)-2-[(1-ethylpyrazol-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 114251107) has the molecular formula C11H18N4O3S and a molecular weight of 286.36 g/mol. Its IUPAC name is (2R)-2-[(1-ethylpyrazol-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1-ethylpyrazol-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID114251107
Molecular FormulaC11H18N4O3S
Molecular Weight286.36 g/mol
Exact Mass286.11
IUPAC Name(2R)-2-[(1-ethylpyrazol-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCCn1ccc(NC(=O)N[C@H](CCSC)C(=O)O)n1
InChIInChI=1S/C11H18N4O3S/c1-3-15-6-4-9(14-15)13-11(18)12-8(10(16)17)5-7-19-2/h4,6,8H,3,5,7H2,1-2H3,(H,16,17)(H2,12,13,14,18)/t8-/m1/s1
InChIKeyGIWINIAICNMOBE-MRVPVSSYSA-N
XLogP1.23
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108813299
2-[(2-ethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3281721
4-methylsulfanyl-2-[(5-phenyl-1,2-oxazol-3-yl)carbamoylamino]butanoic acid
CID 108812567
4-methylsulfanyl-2-(1,2-oxazol-5-ylcarbamoylamino)butanoic acid
CID 108813989
2-[(4-aminophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108896964
(2S)-2-[(4-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 28509770
2-[(2,6-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108867844
(2S)-4-methylsulfanyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 62903759
(2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2044140
2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 106303816
2-[(2-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61190148
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2025963

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1-ethylpyrazol-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(1-ethylpyrazol-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid (CID 114251107) is (2R)-2-[(1-ethylpyrazol-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(1-ethylpyrazol-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(1-ethylpyrazol-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid is CCn1ccc(NC(=O)N[C@H](CCSC)C(=O)O)n1.
What is the InChIKey of (2R)-2-[(1-ethylpyrazol-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is GIWINIAICNMOBE-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H18N4O3S/c1-3-15-6-4-9(14-15)13-11(18)12-8(10(16)17)5-7-19-2/h4,6,8H,3,5,7H2,1-2H3,(H,16,17)(H2,12,13,14,18)/t8-/m1/s1.
What are the key properties of (2R)-2-[(1-ethylpyrazol-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(1-ethylpyrazol-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 286.36 g/mol, XLogP of 1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1-ethylpyrazol-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 114251107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).