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

C12H15N3O3S — CID 43468420

IUPAC2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NCC(=O)Nc1sccc1C#N)C(=O)O
InChIInChI=1S/C12H15N3O3S/c1-7(2)10(12(17)18)14-6-9(16)15-11-8(5-13)3-4-19-11/h3-4,7,10,14H,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyNUNPKHPJJWWUMT-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.26
Rot. Bonds6

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

2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid (PubChem CID 43468420) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid
PubChem CID43468420
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NCC(=O)Nc1sccc1C#N)C(=O)O
InChIInChI=1S/C12H15N3O3S/c1-7(2)10(12(17)18)14-6-9(16)15-11-8(5-13)3-4-19-11/h3-4,7,10,14H,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyNUNPKHPJJWWUMT-UHFFFAOYSA-N
XLogP1.26
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

N-(3-cyanothiophen-2-yl)-2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetamide
CID 9393472
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]acetic acid
CID 43466026
2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-N-(3-cyanothiophen-2-yl)acetamide
CID 25481993
N-(3-cyanothiophen-2-yl)-2-[[(1S)-1-naphthalen-1-ylethyl]amino]acetamide
CID 9397879
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-2-methylpropanoic acid
CID 65263781
N-(3-cyanothiophen-2-yl)-2-[[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 8998084
N-(3-cyanothiophen-2-yl)-3,3-dimethylbutanamide
CID 17374418
2-[[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-(3-cyanothiophen-2-yl)acetamide
CID 8996651
2-methylpropyl N-(3-cyanothiophen-2-yl)carbamate
CID 14015035
4-[(3-cyanothiophen-2-yl)amino]-4-oxo-2-phenylbutanoic acid
CID 45313303
4-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]butanoic acid
CID 43473525
3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60838489

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid (CID 43468420) is 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid is CC(C)C(NCC(=O)Nc1sccc1C#N)C(=O)O.
What is the InChIKey of 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid?
The InChIKey is NUNPKHPJJWWUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-7(2)10(12(17)18)14-6-9(16)15-11-8(5-13)3-4-19-11/h3-4,7,10,14H,6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid?
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid has a molecular weight of 281.34 g/mol, XLogP of 1.26, 6 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]-3-methylbutanoic acid is sourced from PubChem (CID 43468420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).