3-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-propan-2-ylamino]propanoic acid

C13H20N2O3S — CID 60832973

IUPAC3-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)CC(=O)NCc1cccs1
InChIInChI=1S/C13H20N2O3S/c1-10(2)15(6-5-13(17)18)9-12(16)14-8-11-4-3-7-19-11/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyFJXKPBIZGQOBGY-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.55
Rot. Bonds8

About 3-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-propan-2-ylamino]propanoic acid

3-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-propan-2-ylamino]propanoic acid (PubChem CID 60832973) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-propan-2-ylamino]propanoic acid
PubChem CID60832973
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name3-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)CC(=O)NCc1cccs1
InChIInChI=1S/C13H20N2O3S/c1-10(2)15(6-5-13(17)18)9-12(16)14-8-11-4-3-7-19-11/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyFJXKPBIZGQOBGY-UHFFFAOYSA-N
XLogP1.55
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl(1-thiophen-2-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 51271574
3-[ethyl(thiophen-2-ylmethylcarbamoyl)amino]propanoic acid
CID 61196356
2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 27095198
2-[ethyl-[2-hydroxy-2-(4-methylphenyl)ethyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 111487300
3-methylsulfonyl-N-(thiophen-2-ylmethyl)propanamide
CID 131909908
4-oxo-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
CID 43363851
N-[2-(dimethylamino)ethyl]-N'-(thiophen-2-ylmethyl)butanediamide
CID 51362734
3-[propan-2-yl(4-thiophen-2-ylbutanoyl)amino]propanoic acid
CID 60831568
2-[2-methylpropyl(thiophen-2-ylmethylcarbamoyl)amino]acetic acid
CID 63065790
2-[ethyl-[2-oxo-2-[1-(4-phenylphenyl)ethylamino]ethyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 17498277
2-[ethyl-[1-(4-fluorophenyl)ethyl]amino]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 55838696
2-thiophen-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 1245174

Frequently Asked Questions

What is the IUPAC name of 3-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-propan-2-ylamino]propanoic acid (CID 60832973) is 3-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)CC(=O)NCc1cccs1.
What is the InChIKey of 3-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-propan-2-ylamino]propanoic acid?
The InChIKey is FJXKPBIZGQOBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-10(2)15(6-5-13(17)18)9-12(16)14-8-11-4-3-7-19-11/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 3-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-propan-2-ylamino]propanoic acid?
3-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-propan-2-ylamino]propanoic acid has a molecular weight of 284.38 g/mol, XLogP of 1.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60832973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).