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

C8H17NO4S — CID 118103340

IUPAC(2S)-4-methylsulfonyl-2-(propan-2-ylamino)butanoic acid
SMILESCC(C)N[C@@H](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)/t7-/m0/s1
InChIKeyJVEZTLXMKFIACZ-ZETCQYMHSA-N
MW223.29 g/mol
LogP-0.13
Rot. Bonds6

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

(2S)-4-methylsulfonyl-2-(propan-2-ylamino)butanoic acid (PubChem CID 118103340) has the molecular formula C8H17NO4S and a molecular weight of 223.29 g/mol. Its IUPAC name is (2S)-4-methylsulfonyl-2-(propan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfonyl-2-(propan-2-ylamino)butanoic acid
PubChem CID118103340
Molecular FormulaC8H17NO4S
Molecular Weight223.29 g/mol
Exact Mass223.09
IUPAC Name(2S)-4-methylsulfonyl-2-(propan-2-ylamino)butanoic acid
SMILESCC(C)N[C@@H](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)/t7-/m0/s1
InChIKeyJVEZTLXMKFIACZ-ZETCQYMHSA-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 (2S)-4-methylsulfonyl-2-(propan-2-ylamino)butanoic acid?
The IUPAC name of (2S)-4-methylsulfonyl-2-(propan-2-ylamino)butanoic acid (CID 118103340) is (2S)-4-methylsulfonyl-2-(propan-2-ylamino)butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfonyl-2-(propan-2-ylamino)butanoic acid?
The canonical SMILES for (2S)-4-methylsulfonyl-2-(propan-2-ylamino)butanoic acid is CC(C)N[C@@H](CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfonyl-2-(propan-2-ylamino)butanoic acid?
The InChIKey is JVEZTLXMKFIACZ-ZETCQYMHSA-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)/t7-/m0/s1.
What are the key properties of (2S)-4-methylsulfonyl-2-(propan-2-ylamino)butanoic acid?
(2S)-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 (2S)-4-methylsulfonyl-2-(propan-2-ylamino)butanoic acid is sourced from PubChem (CID 118103340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).