2-(1-methylpyrazol-4-yl)-2-[(2-methylthiolane-2-carbonyl)amino]acetic acid

C12H17N3O3S — CID 115288272

IUPAC2-(1-methylpyrazol-4-yl)-2-[(2-methylthiolane-2-carbonyl)amino]acetic acid
SMILESCn1cc(C(NC(=O)C2(C)CCCS2)C(=O)O)cn1
InChIInChI=1S/C12H17N3O3S/c1-12(4-3-5-19-12)11(18)14-9(10(16)17)8-6-13-15(2)7-8/h6-7,9H,3-5H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyYOKCMJBIAHJJGD-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.95
Rot. Bonds4

About 2-(1-methylpyrazol-4-yl)-2-[(2-methylthiolane-2-carbonyl)amino]acetic acid

2-(1-methylpyrazol-4-yl)-2-[(2-methylthiolane-2-carbonyl)amino]acetic acid (PubChem CID 115288272) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-2-[(2-methylthiolane-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-2-[(2-methylthiolane-2-carbonyl)amino]acetic acid
PubChem CID115288272
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name2-(1-methylpyrazol-4-yl)-2-[(2-methylthiolane-2-carbonyl)amino]acetic acid
SMILESCn1cc(C(NC(=O)C2(C)CCCS2)C(=O)O)cn1
InChIInChI=1S/C12H17N3O3S/c1-12(4-3-5-19-12)11(18)14-9(10(16)17)8-6-13-15(2)7-8/h6-7,9H,3-5H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyYOKCMJBIAHJJGD-UHFFFAOYSA-N
XLogP0.95
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(2-methylthiolane-2-carbonyl)amino]-2-phenylacetic acid
CID 104897003
2-(1-methylpyrazol-4-yl)-2-[(2-methylpyrrolidine-2-carbonyl)amino]acetic acid
CID 115288702
2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115448781
2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 113313032
2-[(4-ethylpiperidine-4-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288700
2-(1-methylpyrazol-4-yl)-2-(piperidine-1-carbonylamino)acetic acid
CID 113279547
2-(1-methylpyrazol-4-yl)-2-(prop-2-enoylamino)acetic acid
CID 115287988
2-(2,3-dimethylbutanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288233
2-[[(2R)-2-aminopropanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288761
2-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]acetic acid
CID 115289250
2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 103930364
2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288784

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)-2-[(2-methylthiolane-2-carbonyl)amino]acetic acid?
The IUPAC name of 2-(1-methylpyrazol-4-yl)-2-[(2-methylthiolane-2-carbonyl)amino]acetic acid (CID 115288272) is 2-(1-methylpyrazol-4-yl)-2-[(2-methylthiolane-2-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-2-[(2-methylthiolane-2-carbonyl)amino]acetic acid?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-2-[(2-methylthiolane-2-carbonyl)amino]acetic acid is Cn1cc(C(NC(=O)C2(C)CCCS2)C(=O)O)cn1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-2-[(2-methylthiolane-2-carbonyl)amino]acetic acid?
The InChIKey is YOKCMJBIAHJJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-12(4-3-5-19-12)11(18)14-9(10(16)17)8-6-13-15(2)7-8/h6-7,9H,3-5H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 2-(1-methylpyrazol-4-yl)-2-[(2-methylthiolane-2-carbonyl)amino]acetic acid?
2-(1-methylpyrazol-4-yl)-2-[(2-methylthiolane-2-carbonyl)amino]acetic acid has a molecular weight of 283.35 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)-2-[(2-methylthiolane-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 115288272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).