(2S)-2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid

C11H19N3O3S — CID 54988459

IUPAC(2S)-2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCN(CCC#N)C(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C11H19N3O3S/c1-3-14(7-4-6-12)11(17)13-9(10(15)16)5-8-18-2/h9H,3-5,7-8H2,1-2H3,(H,13,17)(H,15,16)/t9-/m0/s1
InChIKeyXJMFGNQOUQYCNG-VIFPVBQESA-N
MW273.36 g/mol
LogP1.14
Rot. Bonds8

About (2S)-2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 54988459) has the molecular formula C11H19N3O3S and a molecular weight of 273.36 g/mol. Its IUPAC name is (2S)-2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID54988459
Molecular FormulaC11H19N3O3S
Molecular Weight273.36 g/mol
Exact Mass273.11
IUPAC Name(2S)-2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCN(CCC#N)C(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C11H19N3O3S/c1-3-14(7-4-6-12)11(17)13-9(10(15)16)5-8-18-2/h9H,3-5,7-8H2,1-2H3,(H,13,17)(H,15,16)/t9-/m0/s1
InChIKeyXJMFGNQOUQYCNG-VIFPVBQESA-N
XLogP1.14
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
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

2-[[2-cyanoethyl(ethyl)carbamoyl]amino]pentanoic acid
CID 54988162
2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-hydroxybutanoic acid
CID 54988556
(2S)-2-[[ethyl(propyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61195653
2-(diethylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61186777
2-[[ethyl(2-methoxyethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 54948450
(2R)-2-[[ethyl(3-hydroxypropyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104910595
(2R)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 102995366
2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61184704
2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 55174161
(2R)-2-[[ethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104906564
(2R)-4-methylsulfanyl-2-[[propyl(prop-2-ynyl)carbamoyl]amino]butanoic acid
CID 104910508
2-[[butan-2-yl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61197578

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid (CID 54988459) is (2S)-2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid is CCN(CCC#N)C(=O)N[C@@H](CCSC)C(=O)O.
What is the InChIKey of (2S)-2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is XJMFGNQOUQYCNG-VIFPVBQESA-N. The full InChI is InChI=1S/C11H19N3O3S/c1-3-14(7-4-6-12)11(17)13-9(10(15)16)5-8-18-2/h9H,3-5,7-8H2,1-2H3,(H,13,17)(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 273.36 g/mol, XLogP of 1.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 54988459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).