4-methylsulfonyl-2-(propan-2-ylcarbamoylamino)butanoic acid

C9H18N2O5S — CID 43208682

IUPAC4-methylsulfonyl-2-(propan-2-ylcarbamoylamino)butanoic acid
SMILESCC(C)NC(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H18N2O5S/c1-6(2)10-9(14)11-7(8(12)13)4-5-17(3,15)16/h6-7H,4-5H2,1-3H3,(H,12,13)(H2,10,11,14)
InChIKeyQAKCQEWVVYIFBI-UHFFFAOYSA-N
MW266.32 g/mol
LogP-0.42
Rot. Bonds6

About 4-methylsulfonyl-2-(propan-2-ylcarbamoylamino)butanoic acid

4-methylsulfonyl-2-(propan-2-ylcarbamoylamino)butanoic acid (PubChem CID 43208682) has the molecular formula C9H18N2O5S and a molecular weight of 266.32 g/mol. Its IUPAC name is 4-methylsulfonyl-2-(propan-2-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfonyl-2-(propan-2-ylcarbamoylamino)butanoic acid
PubChem CID43208682
Molecular FormulaC9H18N2O5S
Molecular Weight266.32 g/mol
Exact Mass266.09
IUPAC Name4-methylsulfonyl-2-(propan-2-ylcarbamoylamino)butanoic acid
SMILESCC(C)NC(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H18N2O5S/c1-6(2)10-9(14)11-7(8(12)13)4-5-17(3,15)16/h6-7H,4-5H2,1-3H3,(H,12,13)(H2,10,11,14)
InChIKeyQAKCQEWVVYIFBI-UHFFFAOYSA-N
XLogP-0.42
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-methylsulfonyl-2-(propan-2-ylcarbamoylamino)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 4-methylsulfonyl-2-(propan-2-ylcarbamoylamino)butanoic acid?
The IUPAC name of 4-methylsulfonyl-2-(propan-2-ylcarbamoylamino)butanoic acid (CID 43208682) is 4-methylsulfonyl-2-(propan-2-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfonyl-2-(propan-2-ylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-methylsulfonyl-2-(propan-2-ylcarbamoylamino)butanoic acid is CC(C)NC(=O)NC(CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 4-methylsulfonyl-2-(propan-2-ylcarbamoylamino)butanoic acid?
The InChIKey is QAKCQEWVVYIFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O5S/c1-6(2)10-9(14)11-7(8(12)13)4-5-17(3,15)16/h6-7H,4-5H2,1-3H3,(H,12,13)(H2,10,11,14).
What are the key properties of 4-methylsulfonyl-2-(propan-2-ylcarbamoylamino)butanoic acid?
4-methylsulfonyl-2-(propan-2-ylcarbamoylamino)butanoic acid has a molecular weight of 266.32 g/mol, XLogP of -0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-(propan-2-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 43208682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).