3-amino-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid

C12H20N2O2S — CID 115241897

IUPAC3-amino-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid
SMILESCC(C)(CNCC(N)CC(=O)O)c1cccs1
InChIInChI=1S/C12H20N2O2S/c1-12(2,10-4-3-5-17-10)8-14-7-9(13)6-11(15)16/h3-5,9,14H,6-8,13H2,1-2H3,(H,15,16)
InChIKeyPZAIVUIJVDJXFD-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.42
Rot. Bonds7

About 3-amino-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid

3-amino-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid (PubChem CID 115241897) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-amino-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid.

Molecular Properties

Compound Name3-amino-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid
PubChem CID115241897
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name3-amino-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid
SMILESCC(C)(CNCC(N)CC(=O)O)c1cccs1
InChIInChI=1S/C12H20N2O2S/c1-12(2,10-4-3-5-17-10)8-14-7-9(13)6-11(15)16/h3-5,9,14H,6-8,13H2,1-2H3,(H,15,16)
InChIKeyPZAIVUIJVDJXFD-UHFFFAOYSA-N
XLogP1.42
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]butanoic acid
CID 115250143
3,3-dimethyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid
CID 115220479
3-amino-4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid
CID 115241899
3-methoxy-4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid
CID 103159686
(E)-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]but-2-enoic acid
CID 103257592
(2R)-2-amino-N-(2-methyl-2-thiophen-2-ylpropyl)-2-phenylacetamide
CID 80527246
3-[(2-methyl-2-thiophen-2-ylpropyl)amino]-N-propan-2-ylpropanamide
CID 80526828
1-(dimethylamino)-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]propan-2-ol
CID 80526691
2-amino-3-methoxy-N-(2-methyl-2-thiophen-2-ylpropyl)propanamide;hydrochloride
CID 120989918
N-tert-butyl-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]acetamide
CID 80527486
1-(2,6-difluorophenyl)-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]ethanol
CID 80526374
2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-oxopropanoic acid
CID 82821603

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid?
The IUPAC name of 3-amino-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid (CID 115241897) is 3-amino-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid.
What is the SMILES notation for 3-amino-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid?
The canonical SMILES for 3-amino-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid is CC(C)(CNCC(N)CC(=O)O)c1cccs1.
What is the InChIKey of 3-amino-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid?
The InChIKey is PZAIVUIJVDJXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-12(2,10-4-3-5-17-10)8-14-7-9(13)6-11(15)16/h3-5,9,14H,6-8,13H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid?
3-amino-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid has a molecular weight of 256.37 g/mol, XLogP of 1.42, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid is sourced from PubChem (CID 115241897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).