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

C8H17N3O6S — CID 104966135

IUPAC(2S,3R)-3-hydroxy-2-(3-sulfamoylpropylcarbamoylamino)butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)NCCCS(N)(=O)=O)C(=O)O
InChIInChI=1S/C8H17N3O6S/c1-5(12)6(7(13)14)11-8(15)10-3-2-4-18(9,16)17/h5-6,12H,2-4H2,1H3,(H,13,14)(H2,9,16,17)(H2,10,11,15)/t5-,6+/m1/s1
InChIKeyIFVGGMVGDYEIKK-RITPCOANSA-N
MW283.31 g/mol
LogP-2.20
Rot. Bonds7

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

(2S,3R)-3-hydroxy-2-(3-sulfamoylpropylcarbamoylamino)butanoic acid (PubChem CID 104966135) has the molecular formula C8H17N3O6S and a molecular weight of 283.31 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-(3-sulfamoylpropylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-(3-sulfamoylpropylcarbamoylamino)butanoic acid
PubChem CID104966135
Molecular FormulaC8H17N3O6S
Molecular Weight283.31 g/mol
Exact Mass283.08
IUPAC Name(2S,3R)-3-hydroxy-2-(3-sulfamoylpropylcarbamoylamino)butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)NCCCS(N)(=O)=O)C(=O)O
InChIInChI=1S/C8H17N3O6S/c1-5(12)6(7(13)14)11-8(15)10-3-2-4-18(9,16)17/h5-6,12H,2-4H2,1H3,(H,13,14)(H2,9,16,17)(H2,10,11,15)/t5-,6+/m1/s1
InChIKeyIFVGGMVGDYEIKK-RITPCOANSA-N
XLogP-2.20
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 5-2.20
H-Bond Donors ≤ 55
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-methylsulfonylpropylcarbamoylamino)butanoic acid
CID 104966114
2-(2-ethylsulfonylethylcarbamoylamino)-3-hydroxybutanoic acid
CID 114111684
(2S,3R)-3-hydroxy-2-[3-(methanesulfonamido)propylcarbamoylamino]butanoic acid
CID 106340266
(2S,3R)-3-hydroxy-2-(pentylcarbamoylamino)butanoic acid
CID 104965712
2-(2-aminoethylcarbamoylamino)-3-hydroxybutanoic acid
CID 61403091
2-methyl-6-(3-sulfamoylpropylcarbamoylamino)heptanoic acid
CID 65287573
(2S,3R)-3-hydroxy-2-(3-methoxypropylcarbamoylamino)butanoic acid
CID 104965839
2-methyl-5-(3-sulfamoylpropylcarbamoylamino)pentanoic acid
CID 113441245
5-(3-sulfamoylpropylcarbamoylamino)hexanoic acid
CID 82848425
2-(2-acetamidoethylcarbamoylamino)-3-hydroxybutanoic acid
CID 61202444
2-[(4-ethoxy-4-oxobutyl)carbamoylamino]-3-hydroxybutanoic acid
CID 64575086
3-hydroxy-2-(3-propoxypropylcarbamoylamino)butanoic acid
CID 82943538

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-(3-sulfamoylpropylcarbamoylamino)butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-(3-sulfamoylpropylcarbamoylamino)butanoic acid (CID 104966135) is (2S,3R)-3-hydroxy-2-(3-sulfamoylpropylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-(3-sulfamoylpropylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-(3-sulfamoylpropylcarbamoylamino)butanoic acid is C[C@@H](O)[C@H](NC(=O)NCCCS(N)(=O)=O)C(=O)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-(3-sulfamoylpropylcarbamoylamino)butanoic acid?
The InChIKey is IFVGGMVGDYEIKK-RITPCOANSA-N. The full InChI is InChI=1S/C8H17N3O6S/c1-5(12)6(7(13)14)11-8(15)10-3-2-4-18(9,16)17/h5-6,12H,2-4H2,1H3,(H,13,14)(H2,9,16,17)(H2,10,11,15)/t5-,6+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-(3-sulfamoylpropylcarbamoylamino)butanoic acid?
(2S,3R)-3-hydroxy-2-(3-sulfamoylpropylcarbamoylamino)butanoic acid has a molecular weight of 283.31 g/mol, XLogP of -2.20, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-(3-sulfamoylpropylcarbamoylamino)butanoic acid is sourced from PubChem (CID 104966135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).