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

C13H19N3O4S — CID 82964540

IUPAC2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-2-thiophen-2-ylacetic acid
SMILESCC(C)[C@H](N)C(=O)NCC(=O)NC(C(=O)O)c1cccs1
InChIInChI=1S/C13H19N3O4S/c1-7(2)10(14)12(18)15-6-9(17)16-11(13(19)20)8-4-3-5-21-8/h3-5,7,10-11H,6,14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t10-,11?/m0/s1
InChIKeyWDJOGZMDWMTWRK-VUWPPUDQSA-N
MW313.38 g/mol
LogP0.09
Rot. Bonds7

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

2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-2-thiophen-2-ylacetic acid (PubChem CID 82964540) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-2-thiophen-2-ylacetic acid
PubChem CID82964540
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-2-thiophen-2-ylacetic acid
SMILESCC(C)[C@H](N)C(=O)NCC(=O)NC(C(=O)O)c1cccs1
InChIInChI=1S/C13H19N3O4S/c1-7(2)10(14)12(18)15-6-9(17)16-11(13(19)20)8-4-3-5-21-8/h3-5,7,10-11H,6,14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t10-,11?/m0/s1
InChIKeyWDJOGZMDWMTWRK-VUWPPUDQSA-N
XLogP0.09
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-2-thiophen-2-ylacetic acid with MolForge

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Related Compounds

(2S)-2-amino-3-methyl-N-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]butanamide
CID 82961932
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-[(3-amino-2-methylbutanoyl)amino]-2-thiophen-2-ylacetic acid
CID 113416393
2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-thiophen-2-ylacetic acid
CID 113278774
2-(4-aminobutanoylamino)-2-thiophen-2-ylacetic acid
CID 115284784
2-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-2-thiophen-2-ylacetic acid
CID 115284697
(2R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 82962273
2-(3-methylsulfonylpropanoylamino)-2-thiophen-2-ylacetic acid
CID 115283854
2-(5-methylhexan-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285557
2-(ethoxycarbonylamino)-2-thiophen-2-ylacetic acid
CID 115284231
2-acetamido-2-thiophen-2-ylacetic acid;methane
CID 21485358

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-2-thiophen-2-ylacetic acid (CID 82964540) is 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-2-thiophen-2-ylacetic acid is CC(C)[C@H](N)C(=O)NCC(=O)NC(C(=O)O)c1cccs1.
What is the InChIKey of 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-2-thiophen-2-ylacetic acid?
The InChIKey is WDJOGZMDWMTWRK-VUWPPUDQSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-7(2)10(14)12(18)15-6-9(17)16-11(13(19)20)8-4-3-5-21-8/h3-5,7,10-11H,6,14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t10-,11?/m0/s1.
What are the key properties of 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-2-thiophen-2-ylacetic acid?
2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-2-thiophen-2-ylacetic acid has a molecular weight of 313.38 g/mol, XLogP of 0.09, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 82964540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).