(2R)-2-amino-4-(butylsulfonimidoyl)butanoic acid

C8H18N2O3S — CID 25043518

IUPAC(2R)-2-amino-4-(butylsulfonimidoyl)butanoic acid
SMILES[H]N=[S@@](=O)(CCCC)CC[C@@H](N)C(=O)O
InChIInChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)/t7-,14-/m1/s1
InChIKeyKJQFBVYMGADDTQ-NXSYQRQQSA-N
MW222.31 g/mol
LogP0.64
Rot. Bonds7

About (2R)-2-amino-4-(butylsulfonimidoyl)butanoic acid

(2R)-2-amino-4-(butylsulfonimidoyl)butanoic acid (PubChem CID 25043518) has the molecular formula C8H18N2O3S and a molecular weight of 222.31 g/mol. Its IUPAC name is (2R)-2-amino-4-(butylsulfonimidoyl)butanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-4-(butylsulfonimidoyl)butanoic acid
PubChem CID25043518
Molecular FormulaC8H18N2O3S
Molecular Weight222.31 g/mol
Exact Mass222.10
IUPAC Name(2R)-2-amino-4-(butylsulfonimidoyl)butanoic acid
SMILES[H]N=[S@@](=O)(CCCC)CC[C@@H](N)C(=O)O
InChIInChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)/t7-,14-/m1/s1
InChIKeyKJQFBVYMGADDTQ-NXSYQRQQSA-N
XLogP0.64
TPSA104.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-(butylsulfonimidoyl)butanoic acid?
The IUPAC name of (2R)-2-amino-4-(butylsulfonimidoyl)butanoic acid (CID 25043518) is (2R)-2-amino-4-(butylsulfonimidoyl)butanoic acid.
What is the SMILES notation for (2R)-2-amino-4-(butylsulfonimidoyl)butanoic acid?
The canonical SMILES for (2R)-2-amino-4-(butylsulfonimidoyl)butanoic acid is [H]N=[S@@](=O)(CCCC)CC[C@@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-4-(butylsulfonimidoyl)butanoic acid?
The InChIKey is KJQFBVYMGADDTQ-NXSYQRQQSA-N. The full InChI is InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)/t7-,14-/m1/s1.
What are the key properties of (2R)-2-amino-4-(butylsulfonimidoyl)butanoic acid?
(2R)-2-amino-4-(butylsulfonimidoyl)butanoic acid has a molecular weight of 222.31 g/mol, XLogP of 0.64, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-(butylsulfonimidoyl)butanoic acid is sourced from PubChem (CID 25043518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).