(2S,3R)-3-hydroxy-2-[3-(methanesulfonamido)propylcarbamoylamino]butanoic acid

C9H19N3O6S — CID 106340266

IUPAC(2S,3R)-3-hydroxy-2-[3-(methanesulfonamido)propylcarbamoylamino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)NCCCNS(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H19N3O6S/c1-6(13)7(8(14)15)12-9(16)10-4-3-5-11-19(2,17)18/h6-7,11,13H,3-5H2,1-2H3,(H,14,15)(H2,10,12,16)/t6-,7+/m1/s1
InChIKeyIBCDLBROHYWNDA-RQJHMYQMSA-N
MW297.33 g/mol
LogP-1.94
Rot. Bonds8

About (2S,3R)-3-hydroxy-2-[3-(methanesulfonamido)propylcarbamoylamino]butanoic acid

(2S,3R)-3-hydroxy-2-[3-(methanesulfonamido)propylcarbamoylamino]butanoic acid (PubChem CID 106340266) has the molecular formula C9H19N3O6S and a molecular weight of 297.33 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[3-(methanesulfonamido)propylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[3-(methanesulfonamido)propylcarbamoylamino]butanoic acid
PubChem CID106340266
Molecular FormulaC9H19N3O6S
Molecular Weight297.33 g/mol
Exact Mass297.10
IUPAC Name(2S,3R)-3-hydroxy-2-[3-(methanesulfonamido)propylcarbamoylamino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)NCCCNS(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H19N3O6S/c1-6(13)7(8(14)15)12-9(16)10-4-3-5-11-19(2,17)18/h6-7,11,13H,3-5H2,1-2H3,(H,14,15)(H2,10,12,16)/t6-,7+/m1/s1
InChIKeyIBCDLBROHYWNDA-RQJHMYQMSA-N
XLogP-1.94
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 5-1.94
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
3-[3-(methanesulfonamido)propylcarbamoylamino]-2-methylbutanoic acid
CID 106340277
(2S,3R)-3-hydroxy-2-(3-sulfamoylpropylcarbamoylamino)butanoic acid
CID 104966135
(2S,3R)-3-hydroxy-2-(pentylcarbamoylamino)butanoic acid
CID 104965712
2-(2-ethylsulfonylethylcarbamoylamino)-3-hydroxybutanoic acid
CID 114111684
(2S,3R)-3-hydroxy-2-(3-methoxypropylcarbamoylamino)butanoic acid
CID 104965839
(2R)-4-hydroxy-2-[3-(methanesulfonamido)propylcarbamoylamino]butanoic acid
CID 106340386
2-(2-aminoethylcarbamoylamino)-3-hydroxybutanoic acid
CID 61403091
2-(2-acetamidoethylcarbamoylamino)-3-hydroxybutanoic acid
CID 61202444
(2R)-4-amino-2-[3-(methanesulfonamido)propylcarbamoylamino]-4-oxobutanoic acid
CID 106340374
2-[3-(methanesulfonamido)propylcarbamoylamino]pent-4-enoic acid
CID 106340387
2-[3-(methanesulfonamido)propylamino]-3-methylbutanoic acid
CID 106340207

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[3-(methanesulfonamido)propylcarbamoylamino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[3-(methanesulfonamido)propylcarbamoylamino]butanoic acid (CID 106340266) is (2S,3R)-3-hydroxy-2-[3-(methanesulfonamido)propylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[3-(methanesulfonamido)propylcarbamoylamino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[3-(methanesulfonamido)propylcarbamoylamino]butanoic acid is C[C@@H](O)[C@H](NC(=O)NCCCNS(C)(=O)=O)C(=O)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[3-(methanesulfonamido)propylcarbamoylamino]butanoic acid?
The InChIKey is IBCDLBROHYWNDA-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H19N3O6S/c1-6(13)7(8(14)15)12-9(16)10-4-3-5-11-19(2,17)18/h6-7,11,13H,3-5H2,1-2H3,(H,14,15)(H2,10,12,16)/t6-,7+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[3-(methanesulfonamido)propylcarbamoylamino]butanoic acid?
(2S,3R)-3-hydroxy-2-[3-(methanesulfonamido)propylcarbamoylamino]butanoic acid has a molecular weight of 297.33 g/mol, XLogP of -1.94, 8 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-(methanesulfonamido)propylcarbamoylamino]butanoic acid is sourced from PubChem (CID 106340266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).