2-[(2-amino-2-thiophen-2-ylacetyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid

C12H14N4O3S — CID 115288789

IUPAC2-[(2-amino-2-thiophen-2-ylacetyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCn1cc(C(NC(=O)C(N)c2cccs2)C(=O)O)cn1
InChIInChI=1S/C12H14N4O3S/c1-16-6-7(5-14-16)10(12(18)19)15-11(17)9(13)8-3-2-4-20-8/h2-6,9-10H,13H2,1H3,(H,15,17)(H,18,19)
InChIKeyCEMIWQOUGXOAEO-UHFFFAOYSA-N
MW294.34 g/mol
LogP0.42
Rot. Bonds5

About 2-[(2-amino-2-thiophen-2-ylacetyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid

2-[(2-amino-2-thiophen-2-ylacetyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid (PubChem CID 115288789) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 2-[(2-amino-2-thiophen-2-ylacetyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-[(2-amino-2-thiophen-2-ylacetyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
PubChem CID115288789
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name2-[(2-amino-2-thiophen-2-ylacetyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCn1cc(C(NC(=O)C(N)c2cccs2)C(=O)O)cn1
InChIInChI=1S/C12H14N4O3S/c1-16-6-7(5-14-16)10(12(18)19)15-11(17)9(13)8-3-2-4-20-8/h2-6,9-10H,13H2,1H3,(H,15,17)(H,18,19)
InChIKeyCEMIWQOUGXOAEO-UHFFFAOYSA-N
XLogP0.42
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-2-phenylacetic acid
CID 115286894
2-[[(2R)-2-aminopropanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288761
2-[[(2S)-2-aminobutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279603
2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 103930364
2-(1-methylpyrazol-4-yl)-2-(4-thiophen-2-ylbutanoylamino)acetic acid
CID 115288173
2-(2,3-dimethylbutanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288233
2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288800
2-(2-aminopentanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279611
2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288733
2-[(1-methylpyrazol-4-yl)carbamoylamino]-2-thiophen-2-ylacetic acid
CID 113278892
2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288784
2-(1-methylpyrazol-4-yl)-2-(thiophene-3-carbonylamino)acetic acid
CID 113279490

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-thiophen-2-ylacetyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-[(2-amino-2-thiophen-2-ylacetyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid (CID 115288789) is 2-[(2-amino-2-thiophen-2-ylacetyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-[(2-amino-2-thiophen-2-ylacetyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-[(2-amino-2-thiophen-2-ylacetyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid is Cn1cc(C(NC(=O)C(N)c2cccs2)C(=O)O)cn1.
What is the InChIKey of 2-[(2-amino-2-thiophen-2-ylacetyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The InChIKey is CEMIWQOUGXOAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-16-6-7(5-14-16)10(12(18)19)15-11(17)9(13)8-3-2-4-20-8/h2-6,9-10H,13H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 2-[(2-amino-2-thiophen-2-ylacetyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
2-[(2-amino-2-thiophen-2-ylacetyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid has a molecular weight of 294.34 g/mol, XLogP of 0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-thiophen-2-ylacetyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 115288789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).