3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-propan-2-ylamino]propanoic acid

C13H17N3O3S — CID 60838489

IUPAC3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)CC(=O)Nc1sccc1C#N
InChIInChI=1S/C13H17N3O3S/c1-9(2)16(5-3-12(18)19)8-11(17)15-13-10(7-14)4-6-20-13/h4,6,9H,3,5,8H2,1-2H3,(H,15,17)(H,18,19)
InChIKeySHLVZWINUWPYMS-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.74
Rot. Bonds7

About 3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-propan-2-ylamino]propanoic acid

3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-propan-2-ylamino]propanoic acid (PubChem CID 60838489) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-propan-2-ylamino]propanoic acid
PubChem CID60838489
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)CC(=O)Nc1sccc1C#N
InChIInChI=1S/C13H17N3O3S/c1-9(2)16(5-3-12(18)19)8-11(17)15-13-10(7-14)4-6-20-13/h4,6,9H,3,5,8H2,1-2H3,(H,15,17)(H,18,19)
InChIKeySHLVZWINUWPYMS-UHFFFAOYSA-N
XLogP1.74
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-propan-2-ylamino]propanoic acid with MolForge

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Related Compounds

N-(3-cyanothiophen-2-yl)-2-[2-hydroxypropyl(propan-2-yl)amino]acetamide
CID 111107846
3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoic acid
CID 60987126
2-[butan-2-yl-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]amino]acetic acid
CID 60834541
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]acetic acid
CID 43442383
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]acetic acid
CID 43466026
N-(3-cyanothiophen-2-yl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]acetamide
CID 9028916
N-(3-cyanothiophen-2-yl)-2-[ethyl-[2-hydroxy-2-(4-methylphenyl)ethyl]amino]acetamide
CID 111497107
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-prop-2-ynylamino]acetic acid
CID 79274861
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-cyclopropylamino]acetic acid
CID 54945166
ethyl 3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoate
CID 62011639
4-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]butanoic acid
CID 43473525
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468420

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-propan-2-ylamino]propanoic acid (CID 60838489) is 3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)CC(=O)Nc1sccc1C#N.
What is the InChIKey of 3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-propan-2-ylamino]propanoic acid?
The InChIKey is SHLVZWINUWPYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-9(2)16(5-3-12(18)19)8-11(17)15-13-10(7-14)4-6-20-13/h4,6,9H,3,5,8H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-propan-2-ylamino]propanoic acid?
3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-propan-2-ylamino]propanoic acid has a molecular weight of 295.36 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60838489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).