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

C11H13N3O3S — CID 60987126

IUPAC3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)CC(=O)Nc1sccc1C#N
InChIInChI=1S/C11H13N3O3S/c1-14(4-2-10(16)17)7-9(15)13-11-8(6-12)3-5-18-11/h3,5H,2,4,7H2,1H3,(H,13,15)(H,16,17)
InChIKeyUTHUONVYJWSEQJ-UHFFFAOYSA-N
MW267.31 g/mol
LogP0.96
Rot. Bonds6

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

3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoic acid (PubChem CID 60987126) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoic acid
PubChem CID60987126
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)CC(=O)Nc1sccc1C#N
InChIInChI=1S/C11H13N3O3S/c1-14(4-2-10(16)17)7-9(15)13-11-8(6-12)3-5-18-11/h3,5H,2,4,7H2,1H3,(H,13,15)(H,16,17)
InChIKeyUTHUONVYJWSEQJ-UHFFFAOYSA-N
XLogP0.96
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]acetic acid
CID 43442383
ethyl 3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoate
CID 62011639
3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60838489
N-(3-cyanothiophen-2-yl)-2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetamide
CID 8692603
N-(3-cyanothiophen-2-yl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]acetamide
CID 9028916
2-[(3-amino-2,2-dimethylpropyl)-methylamino]-N-(3-cyanothiophen-2-yl)acetamide
CID 79652535
N-(3-cyanothiophen-2-yl)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetamide
CID 9221696
methyl 4-[[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-methylamino]butanoate
CID 62013277
N-(3-cyanothiophen-2-yl)-2-[2-(2-fluorophenoxy)ethyl-methylamino]acetamide
CID 26387602
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]acetic acid
CID 43466026
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]-N-(3,4-dichlorophenyl)acetamide
CID 9198259
N-(3-cyanothiophen-2-yl)-3-[(4-methoxyphenyl)methyl-methylamino]propanamide
CID 8761244

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoic acid (CID 60987126) is 3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoic acid is CN(CCC(=O)O)CC(=O)Nc1sccc1C#N.
What is the InChIKey of 3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoic acid?
The InChIKey is UTHUONVYJWSEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-14(4-2-10(16)17)7-9(15)13-11-8(6-12)3-5-18-11/h3,5H,2,4,7H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoic acid?
3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoic acid has a molecular weight of 267.31 g/mol, XLogP of 0.96, 6 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]-methylamino]propanoic acid is sourced from PubChem (CID 60987126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).