2-(ethylcarbamoylamino)-4-methylsulfonylbutanoic acid

C8H16N2O5S — CID 43164845

IUPAC2-(ethylcarbamoylamino)-4-methylsulfonylbutanoic acid
SMILESCCNC(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C8H16N2O5S/c1-3-9-8(13)10-6(7(11)12)4-5-16(2,14)15/h6H,3-5H2,1-2H3,(H,11,12)(H2,9,10,13)
InChIKeyXPJWOTDRMVRLDY-UHFFFAOYSA-N
MW252.29 g/mol
LogP-0.81
Rot. Bonds6

About 2-(ethylcarbamoylamino)-4-methylsulfonylbutanoic acid

2-(ethylcarbamoylamino)-4-methylsulfonylbutanoic acid (PubChem CID 43164845) has the molecular formula C8H16N2O5S and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-(ethylcarbamoylamino)-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-(ethylcarbamoylamino)-4-methylsulfonylbutanoic acid
PubChem CID43164845
Molecular FormulaC8H16N2O5S
Molecular Weight252.29 g/mol
Exact Mass252.08
IUPAC Name2-(ethylcarbamoylamino)-4-methylsulfonylbutanoic acid
SMILESCCNC(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C8H16N2O5S/c1-3-9-8(13)10-6(7(11)12)4-5-16(2,14)15/h6H,3-5H2,1-2H3,(H,11,12)(H2,9,10,13)
InChIKeyXPJWOTDRMVRLDY-UHFFFAOYSA-N
XLogP-0.81
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(carbamoylamino)-4-(methylsulfanyl)butanoic acid
CID 1745308
N-Carbamyl-D-Methionine
CID 448878
N-(Aminocarbonyl)methionine
CID 121697
N-acetylmethionine sulfone
CID 15703351
(2S)-2-(3-(sec-butyl)ureido)-4-(methylthio)butanoic acid
CID 664010
1-Methyl-1,3-dioxo-1lambda6-thia-2,4-diazacyclohexene-5-carboxylic acid
CID 44314381
(2S)-2-amino-4-[3-(carboxymethylamino)-3-oxopropyl]sulfonylbutanoic acid;hydrochloride
CID 49796523
Gaburedin F
CID 146684680
Carbonyl bis(l-methionine)
CID 86734237
2-Amino-4-[3-(carboxymethylamino)-3-oxopropyl]sulfinylbutanoic acid
CID 44343191
Ala-Met(O)
CID 91746310
Butanoic acid, 2-(acetylamino)-4-(ethylsulfonyl)-, (S)-
CID 187284

Frequently Asked Questions

What is the IUPAC name of 2-(ethylcarbamoylamino)-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-(ethylcarbamoylamino)-4-methylsulfonylbutanoic acid (CID 43164845) is 2-(ethylcarbamoylamino)-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-(ethylcarbamoylamino)-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-(ethylcarbamoylamino)-4-methylsulfonylbutanoic acid is CCNC(=O)NC(CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-(ethylcarbamoylamino)-4-methylsulfonylbutanoic acid?
The InChIKey is XPJWOTDRMVRLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O5S/c1-3-9-8(13)10-6(7(11)12)4-5-16(2,14)15/h6H,3-5H2,1-2H3,(H,11,12)(H2,9,10,13).
What are the key properties of 2-(ethylcarbamoylamino)-4-methylsulfonylbutanoic acid?
2-(ethylcarbamoylamino)-4-methylsulfonylbutanoic acid has a molecular weight of 252.29 g/mol, XLogP of -0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylcarbamoylamino)-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 43164845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).