2-[(2R)-2-amino-2-carboxyethyl]sulfinylbutanoic acid

C7H13NO5S — CID 153344560

IUPAC2-[(2R)-2-amino-2-carboxyethyl]sulfinylbutanoic acid
SMILESCCC(C(=O)O)S(=O)C[C@H](N)C(=O)O
InChIInChI=1S/C7H13NO5S/c1-2-5(7(11)12)14(13)3-4(8)6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)/t4-,5?,14?/m0/s1
InChIKeyBUHTYBVWCAFSJC-OKULKOFTSA-N
MW223.25 g/mol
LogP-0.99
Rot. Bonds6

About 2-[(2R)-2-amino-2-carboxyethyl]sulfinylbutanoic acid

2-[(2R)-2-amino-2-carboxyethyl]sulfinylbutanoic acid (PubChem CID 153344560) has the molecular formula C7H13NO5S and a molecular weight of 223.25 g/mol. Its IUPAC name is 2-[(2R)-2-amino-2-carboxyethyl]sulfinylbutanoic acid.

Molecular Properties

Compound Name2-[(2R)-2-amino-2-carboxyethyl]sulfinylbutanoic acid
PubChem CID153344560
Molecular FormulaC7H13NO5S
Molecular Weight223.25 g/mol
Exact Mass223.05
IUPAC Name2-[(2R)-2-amino-2-carboxyethyl]sulfinylbutanoic acid
SMILESCCC(C(=O)O)S(=O)C[C@H](N)C(=O)O
InChIInChI=1S/C7H13NO5S/c1-2-5(7(11)12)14(13)3-4(8)6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)/t4-,5?,14?/m0/s1
InChIKeyBUHTYBVWCAFSJC-OKULKOFTSA-N
XLogP-0.99
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-amino-2-carboxyethyl]sulfinylbutanoic acid?
The IUPAC name of 2-[(2R)-2-amino-2-carboxyethyl]sulfinylbutanoic acid (CID 153344560) is 2-[(2R)-2-amino-2-carboxyethyl]sulfinylbutanoic acid.
What is the SMILES notation for 2-[(2R)-2-amino-2-carboxyethyl]sulfinylbutanoic acid?
The canonical SMILES for 2-[(2R)-2-amino-2-carboxyethyl]sulfinylbutanoic acid is CCC(C(=O)O)S(=O)C[C@H](N)C(=O)O.
What is the InChIKey of 2-[(2R)-2-amino-2-carboxyethyl]sulfinylbutanoic acid?
The InChIKey is BUHTYBVWCAFSJC-OKULKOFTSA-N. The full InChI is InChI=1S/C7H13NO5S/c1-2-5(7(11)12)14(13)3-4(8)6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)/t4-,5?,14?/m0/s1.
What are the key properties of 2-[(2R)-2-amino-2-carboxyethyl]sulfinylbutanoic acid?
2-[(2R)-2-amino-2-carboxyethyl]sulfinylbutanoic acid has a molecular weight of 223.25 g/mol, XLogP of -0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-amino-2-carboxyethyl]sulfinylbutanoic acid is sourced from PubChem (CID 153344560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).