(2S)-3-methyl-2-(propylsulfonylamino)butanoic acid

C8H17NO4S — CID 42255690

IUPAC(2S)-3-methyl-2-(propylsulfonylamino)butanoic acid
SMILESCCCS(=O)(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C8H17NO4S/c1-4-5-14(12,13)9-7(6(2)3)8(10)11/h6-7,9H,4-5H2,1-3H3,(H,10,11)/t7-/m0/s1
InChIKeyXMKUYVPMMCHTDB-ZETCQYMHSA-N
MW223.29 g/mol
LogP0.43
Rot. Bonds6

About (2S)-3-methyl-2-(propylsulfonylamino)butanoic acid

(2S)-3-methyl-2-(propylsulfonylamino)butanoic acid (PubChem CID 42255690) has the molecular formula C8H17NO4S and a molecular weight of 223.29 g/mol. Its IUPAC name is (2S)-3-methyl-2-(propylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(propylsulfonylamino)butanoic acid
PubChem CID42255690
Molecular FormulaC8H17NO4S
Molecular Weight223.29 g/mol
Exact Mass223.09
IUPAC Name(2S)-3-methyl-2-(propylsulfonylamino)butanoic acid
SMILESCCCS(=O)(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C8H17NO4S/c1-4-5-14(12,13)9-7(6(2)3)8(10)11/h6-7,9H,4-5H2,1-3H3,(H,10,11)/t7-/m0/s1
InChIKeyXMKUYVPMMCHTDB-ZETCQYMHSA-N
XLogP0.43
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Homocysteic acid
CID 92117
L-Homocysteic acid
CID 177491
Homocysteine sulfonamide
CID 134185
2-Ethanesulfonamidopropanoic acid
CID 16228507
2-[[(3-Amino-3-carboxypropyl)sulfonimidoyl]methyl]butanoic acid
CID 44281529
(2S)-2-methanesulfonamido-3-methylbutanoic acid
CID 10921435
D-homocysteic acid
CID 185861
Beta-methylcysteic acid
CID 88028913
2-Amino-4-sulfamoylbutanoic acid
CID 225085
2-[(3-Amino-3-carboxypropyl)sulfonylmethyl]butanoic acid
CID 44281364
2-Amino-4-(butylsulfonyl)butanoic acid
CID 353381
(2R)-2-cyclopropanesulfonamido-3-methylbutanoic acid hydrochloride
CID 119031452

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(propylsulfonylamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(propylsulfonylamino)butanoic acid (CID 42255690) is (2S)-3-methyl-2-(propylsulfonylamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(propylsulfonylamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(propylsulfonylamino)butanoic acid is CCCS(=O)(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-(propylsulfonylamino)butanoic acid?
The InChIKey is XMKUYVPMMCHTDB-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H17NO4S/c1-4-5-14(12,13)9-7(6(2)3)8(10)11/h6-7,9H,4-5H2,1-3H3,(H,10,11)/t7-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(propylsulfonylamino)butanoic acid?
(2S)-3-methyl-2-(propylsulfonylamino)butanoic acid has a molecular weight of 223.29 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(propylsulfonylamino)butanoic acid is sourced from PubChem (CID 42255690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).