(2S,3R)-3-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid

C9H18N2O6S — CID 104966114

IUPAC(2S,3R)-3-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)NCCCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H18N2O6S/c1-6(12)7(8(13)14)11-9(15)10-4-3-5-18(2,16)17/h6-7,12H,3-5H2,1-2H3,(H,13,14)(H2,10,11,15)/t6-,7+/m1/s1
InChIKeyUBIFLUFIQJTNKR-RQJHMYQMSA-N
MW282.32 g/mol
LogP-1.45
Rot. Bonds7

About (2S,3R)-3-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid

(2S,3R)-3-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid (PubChem CID 104966114) has the molecular formula C9H18N2O6S and a molecular weight of 282.32 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid
PubChem CID104966114
Molecular FormulaC9H18N2O6S
Molecular Weight282.32 g/mol
Exact Mass282.09
IUPAC Name(2S,3R)-3-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)NCCCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H18N2O6S/c1-6(12)7(8(13)14)11-9(15)10-4-3-5-18(2,16)17/h6-7,12H,3-5H2,1-2H3,(H,13,14)(H2,10,11,15)/t6-,7+/m1/s1
InChIKeyUBIFLUFIQJTNKR-RQJHMYQMSA-N
XLogP-1.45
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 5-1.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-3-hydroxy-2-(3-sulfamoylpropylcarbamoylamino)butanoic acid
CID 104966135
(2S,3R)-3-hydroxy-2-[3-(methanesulfonamido)propylcarbamoylamino]butanoic acid
CID 106340266
2-(2-ethylsulfonylethylcarbamoylamino)-3-hydroxybutanoic acid
CID 114111684
(2S,3R)-3-hydroxy-2-(pentylcarbamoylamino)butanoic acid
CID 104965712
(2S,3R)-3-hydroxy-2-(3-methoxypropylcarbamoylamino)butanoic acid
CID 104965839
2-(2-aminoethylcarbamoylamino)-3-hydroxybutanoic acid
CID 61403091
2-(2-acetamidoethylcarbamoylamino)-3-hydroxybutanoic acid
CID 61202444
(2S)-2-hydroxy-3-(3-methylsulfonylpropylcarbamoylamino)propanoic acid
CID 107839386
(2R)-4-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid
CID 107827205
3-hydroxy-2-(3-propoxypropylcarbamoylamino)butanoic acid
CID 82943538
2-[(4-ethoxy-4-oxobutyl)carbamoylamino]-3-hydroxybutanoic acid
CID 64575086
3-hydroxy-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
CID 63227727

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid (CID 104966114) is (2S,3R)-3-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid is C[C@@H](O)[C@H](NC(=O)NCCCS(C)(=O)=O)C(=O)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid?
The InChIKey is UBIFLUFIQJTNKR-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H18N2O6S/c1-6(12)7(8(13)14)11-9(15)10-4-3-5-18(2,16)17/h6-7,12H,3-5H2,1-2H3,(H,13,14)(H2,10,11,15)/t6-,7+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid?
(2S,3R)-3-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid has a molecular weight of 282.32 g/mol, XLogP of -1.45, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid is sourced from PubChem (CID 104966114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).