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

C11H13N3O3S — CID 65263781

IUPAC2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NCC(=O)Nc1sccc1C#N)C(=O)O
InChIInChI=1S/C11H13N3O3S/c1-11(2,10(16)17)13-6-8(15)14-9-7(5-12)3-4-18-9/h3-4,13H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyFEOWQJAEVTXVQN-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.01
Rot. Bonds5

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

2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-2-methylpropanoic acid (PubChem CID 65263781) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-2-methylpropanoic acid
PubChem CID65263781
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NCC(=O)Nc1sccc1C#N)C(=O)O
InChIInChI=1S/C11H13N3O3S/c1-11(2,10(16)17)13-6-8(15)14-9-7(5-12)3-4-18-9/h3-4,13H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyFEOWQJAEVTXVQN-UHFFFAOYSA-N
XLogP1.01
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyanothiophen-2-yl)-3,3-dimethylbutanamide
CID 17374418
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]acetic acid
CID 43466026
N-(3-cyanothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112605028
2-bromo-N-(3-cyanothiophen-2-yl)-2-methylpropanamide
CID 114327374
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468420
2-(4-bromoanilino)-N-(3-cyanothiophen-2-yl)acetamide
CID 17428824
3-(2-amino-2-methylpropyl)sulfanyl-N-(3-cyanothiophen-2-yl)propanamide
CID 66220996
4-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]butanoic acid
CID 43473525
N-(3-cyanothiophen-2-yl)-2-(prop-2-enylamino)acetamide
CID 78908509
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]acetic acid
CID 43442383
3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoic acid
CID 60987126
N-(3-cyanothiophen-2-yl)-2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetamide
CID 9393472

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-2-methylpropanoic acid (CID 65263781) is 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-2-methylpropanoic acid is CC(C)(NCC(=O)Nc1sccc1C#N)C(=O)O.
What is the InChIKey of 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-2-methylpropanoic acid?
The InChIKey is FEOWQJAEVTXVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-11(2,10(16)17)13-6-8(15)14-9-7(5-12)3-4-18-9/h3-4,13H,6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-2-methylpropanoic acid?
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-2-methylpropanoic acid has a molecular weight of 267.31 g/mol, XLogP of 1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 65263781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).