2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-thiophen-2-ylacetic acid

C12H18N2O3S — CID 113278774

IUPAC2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-thiophen-2-ylacetic acid
SMILESCC(C)C(CN)C(=O)NC(C(=O)O)c1cccs1
InChIInChI=1S/C12H18N2O3S/c1-7(2)8(6-13)11(15)14-10(12(16)17)9-4-3-5-18-9/h3-5,7-8,10H,6,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyYDEPJYMHFZFTCT-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.22
Rot. Bonds6

About 2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-thiophen-2-ylacetic acid

2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-thiophen-2-ylacetic acid (PubChem CID 113278774) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-thiophen-2-ylacetic acid
PubChem CID113278774
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-thiophen-2-ylacetic acid
SMILESCC(C)C(CN)C(=O)NC(C(=O)O)c1cccs1
InChIInChI=1S/C12H18N2O3S/c1-7(2)8(6-13)11(15)14-10(12(16)17)9-4-3-5-18-9/h3-5,7-8,10H,6,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyYDEPJYMHFZFTCT-UHFFFAOYSA-N
XLogP1.22
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-amino-2-methylbutanoyl)amino]-2-thiophen-2-ylacetic acid
CID 113416393
2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-phenylacetic acid
CID 65227274
2-[[(2R)-2-aminobutanoyl]amino]-2-thiophen-2-ylacetic acid
CID 115284834
2-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-thiophen-2-ylacetic acid
CID 113278764
2-(2-phenylbutanoylamino)-2-thiophen-2-ylacetic acid
CID 115284115
2-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-2-thiophen-2-ylacetic acid
CID 115284697
2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-2-thiophen-2-ylacetic acid
CID 82964540
2-(4-aminobutanoylamino)-2-thiophen-2-ylacetic acid
CID 115284784
2-(ethoxycarbonylamino)-2-thiophen-2-ylacetic acid
CID 115284231
2-acetamido-2-thiophen-2-ylacetic acid;methane
CID 21485358
(2R)-2-(oxamoylamino)-2-thiophen-2-ylacetic acid
CID 70554703
2-[2-(propylsulfonylamino)propanoylamino]-2-thiophen-2-ylacetic acid
CID 115283908

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-thiophen-2-ylacetic acid (CID 113278774) is 2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-thiophen-2-ylacetic acid is CC(C)C(CN)C(=O)NC(C(=O)O)c1cccs1.
What is the InChIKey of 2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-thiophen-2-ylacetic acid?
The InChIKey is YDEPJYMHFZFTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-7(2)8(6-13)11(15)14-10(12(16)17)9-4-3-5-18-9/h3-5,7-8,10H,6,13H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-thiophen-2-ylacetic acid?
2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-thiophen-2-ylacetic acid has a molecular weight of 270.35 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 113278774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).