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

C8H17NO4S — CID 79686398

IUPAC4-methylsulfonyl-2-(propan-2-ylamino)butanoic acid
SMILESCC(C)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C8H17NO4S/c1-6(2)9-7(8(10)11)4-5-14(3,12)13/h6-7,9H,4-5H2,1-3H3,(H,10,11)
InChIKeyJVEZTLXMKFIACZ-UHFFFAOYSA-N
MW223.29 g/mol
LogP-0.13
Rot. Bonds6

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

4-methylsulfonyl-2-(propan-2-ylamino)butanoic acid (PubChem CID 79686398) has the molecular formula C8H17NO4S and a molecular weight of 223.29 g/mol. Its IUPAC name is 4-methylsulfonyl-2-(propan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfonyl-2-(propan-2-ylamino)butanoic acid
PubChem CID79686398
Molecular FormulaC8H17NO4S
Molecular Weight223.29 g/mol
Exact Mass223.09
IUPAC Name4-methylsulfonyl-2-(propan-2-ylamino)butanoic acid
SMILESCC(C)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C8H17NO4S/c1-6(2)9-7(8(10)11)4-5-14(3,12)13/h6-7,9H,4-5H2,1-3H3,(H,10,11)
InChIKeyJVEZTLXMKFIACZ-UHFFFAOYSA-N
XLogP-0.13
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-(propan-2-ylamino)butanoic acid?
The IUPAC name of 4-methylsulfonyl-2-(propan-2-ylamino)butanoic acid (CID 79686398) is 4-methylsulfonyl-2-(propan-2-ylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfonyl-2-(propan-2-ylamino)butanoic acid?
The canonical SMILES for 4-methylsulfonyl-2-(propan-2-ylamino)butanoic acid is CC(C)NC(CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 4-methylsulfonyl-2-(propan-2-ylamino)butanoic acid?
The InChIKey is JVEZTLXMKFIACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4S/c1-6(2)9-7(8(10)11)4-5-14(3,12)13/h6-7,9H,4-5H2,1-3H3,(H,10,11).
What are the key properties of 4-methylsulfonyl-2-(propan-2-ylamino)butanoic acid?
4-methylsulfonyl-2-(propan-2-ylamino)butanoic acid has a molecular weight of 223.29 g/mol, XLogP of -0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-(propan-2-ylamino)butanoic acid is sourced from PubChem (CID 79686398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).