2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid

C11H19N3O3S — CID 55174161

IUPAC2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)N(C)C(C)CC#N)C(=O)O
InChIInChI=1S/C11H19N3O3S/c1-8(4-6-12)14(2)11(17)13-9(10(15)16)5-7-18-3/h8-9H,4-5,7H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyPULRNBCDRKBCAD-UHFFFAOYSA-N
MW273.36 g/mol
LogP1.14
Rot. Bonds7

About 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid

2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 55174161) has the molecular formula C11H19N3O3S and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID55174161
Molecular FormulaC11H19N3O3S
Molecular Weight273.36 g/mol
Exact Mass273.11
IUPAC Name2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)N(C)C(C)CC#N)C(=O)O
InChIInChI=1S/C11H19N3O3S/c1-8(4-6-12)14(2)11(17)13-9(10(15)16)5-7-18-3/h8-9H,4-5,7H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyPULRNBCDRKBCAD-UHFFFAOYSA-N
XLogP1.14
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104910575
2-[[methyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61202519
2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3-methoxypropanoic acid
CID 81081870
2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 55009407
(2R)-2-[[ethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104906564
(2S)-2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 54988459
2-(diethylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61186777
2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
CID 63228224
4-hydroxy-2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]butanoic acid
CID 112662882
2-[[butan-2-yl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61197578
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
(2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104869341

Frequently Asked Questions

What is the IUPAC name of 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid (CID 55174161) is 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)N(C)C(C)CC#N)C(=O)O.
What is the InChIKey of 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is PULRNBCDRKBCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3S/c1-8(4-6-12)14(2)11(17)13-9(10(15)16)5-7-18-3/h8-9H,4-5,7H2,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 273.36 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 55174161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).