3-amino-4-[(3-methylthiophen-2-yl)methylamino]butanoic acid

C10H16N2O2S — CID 115241731

IUPAC3-amino-4-[(3-methylthiophen-2-yl)methylamino]butanoic acid
SMILESCc1ccsc1CNCC(N)CC(=O)O
InChIInChI=1S/C10H16N2O2S/c1-7-2-3-15-9(7)6-12-5-8(11)4-10(13)14/h2-3,8,12H,4-6,11H2,1H3,(H,13,14)
InChIKeyQOEWZDISKXGQOD-UHFFFAOYSA-N
MW228.32 g/mol
LogP0.95
Rot. Bonds6

About 3-amino-4-[(3-methylthiophen-2-yl)methylamino]butanoic acid

3-amino-4-[(3-methylthiophen-2-yl)methylamino]butanoic acid (PubChem CID 115241731) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 3-amino-4-[(3-methylthiophen-2-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name3-amino-4-[(3-methylthiophen-2-yl)methylamino]butanoic acid
PubChem CID115241731
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name3-amino-4-[(3-methylthiophen-2-yl)methylamino]butanoic acid
SMILESCc1ccsc1CNCC(N)CC(=O)O
InChIInChI=1S/C10H16N2O2S/c1-7-2-3-15-9(7)6-12-5-8(11)4-10(13)14/h2-3,8,12H,4-6,11H2,1H3,(H,13,14)
InChIKeyQOEWZDISKXGQOD-UHFFFAOYSA-N
XLogP0.95
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-methylthiophen-2-yl)methylamino]-N-propan-2-ylacetamide
CID 43400029
4-[(3-methylthiophen-2-yl)methylamino]butanoic acid
CID 51888577
5-[(3-methylthiophen-2-yl)methylamino]pentanoic acid
CID 103259614
3-amino-4-[(5-bromo-2-methylphenyl)methylamino]butanoic acid
CID 115241707
3-amino-4-[2-(3-methylthiophen-2-yl)ethylamino]-4-oxobutanoic acid
CID 115181342
3-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-propan-2-ylbutan-1-amine
CID 102904562
3,3-dimethyl-4-[(3-methylthiophen-2-yl)methylamino]butanoic acid
CID 115220368
3-amino-4-[(4-methoxy-3,5-dimethylphenyl)methylamino]butanoic acid
CID 115241716
2-[5-[[(3-methylthiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 82894827
2-[(3-methylthiophen-2-yl)methylamino]acetaldehyde
CID 115223017
3,4-dihydroxy-4-(3-methylthiophen-2-yl)butanoic acid
CID 171877069
3-amino-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid
CID 115241897

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(3-methylthiophen-2-yl)methylamino]butanoic acid?
The IUPAC name of 3-amino-4-[(3-methylthiophen-2-yl)methylamino]butanoic acid (CID 115241731) is 3-amino-4-[(3-methylthiophen-2-yl)methylamino]butanoic acid.
What is the SMILES notation for 3-amino-4-[(3-methylthiophen-2-yl)methylamino]butanoic acid?
The canonical SMILES for 3-amino-4-[(3-methylthiophen-2-yl)methylamino]butanoic acid is Cc1ccsc1CNCC(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[(3-methylthiophen-2-yl)methylamino]butanoic acid?
The InChIKey is QOEWZDISKXGQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-7-2-3-15-9(7)6-12-5-8(11)4-10(13)14/h2-3,8,12H,4-6,11H2,1H3,(H,13,14).
What are the key properties of 3-amino-4-[(3-methylthiophen-2-yl)methylamino]butanoic acid?
3-amino-4-[(3-methylthiophen-2-yl)methylamino]butanoic acid has a molecular weight of 228.32 g/mol, XLogP of 0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(3-methylthiophen-2-yl)methylamino]butanoic acid is sourced from PubChem (CID 115241731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).