2-[3-(2-hydroxyethylsulfonyl)butylamino]-3-sulfanylpropanoic acid

C9H19NO5S2 — CID 88625763

IUPAC2-[3-(2-hydroxyethylsulfonyl)butylamino]-3-sulfanylpropanoic acid
SMILESCC(CCNC(CS)C(=O)O)S(=O)(=O)CCO
InChIInChI=1S/C9H19NO5S2/c1-7(17(14,15)5-4-11)2-3-10-8(6-16)9(12)13/h7-8,10-11,16H,2-6H2,1H3,(H,12,13)
InChIKeyMUVRDFUEHIWBAC-UHFFFAOYSA-N
MW285.39 g/mol
LogP-0.86
Rot. Bonds9

About 2-[3-(2-hydroxyethylsulfonyl)butylamino]-3-sulfanylpropanoic acid

2-[3-(2-hydroxyethylsulfonyl)butylamino]-3-sulfanylpropanoic acid (PubChem CID 88625763) has the molecular formula C9H19NO5S2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-[3-(2-hydroxyethylsulfonyl)butylamino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[3-(2-hydroxyethylsulfonyl)butylamino]-3-sulfanylpropanoic acid
PubChem CID88625763
Molecular FormulaC9H19NO5S2
Molecular Weight285.39 g/mol
Exact Mass285.07
IUPAC Name2-[3-(2-hydroxyethylsulfonyl)butylamino]-3-sulfanylpropanoic acid
SMILESCC(CCNC(CS)C(=O)O)S(=O)(=O)CCO
InChIInChI=1S/C9H19NO5S2/c1-7(17(14,15)5-4-11)2-3-10-8(6-16)9(12)13/h7-8,10-11,16H,2-6H2,1H3,(H,12,13)
InChIKeyMUVRDFUEHIWBAC-UHFFFAOYSA-N
XLogP-0.86
TPSA103.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(1,1-Dioxidotetrahydro-3-Thienyl)Alanine
CID 2772238
2-[(4-Hydroxy-1,1-dioxothiolan-3-yl)amino]butanoic acid
CID 2772249
N-(3-Sulfopropyl)-L-methionine
CID 59771464
N-(3-Sulfopropyl)-D-methionine
CID 59771648
4-Methylsulfonyl-2-(propan-2-ylamino)butanoic acid
CID 79686398
2-(Butylamino)-4-butylsulfinylbutanoic acid
CID 87899163
2-[3-(2-Chloroethylsulfonyl)propylamino]-3-sulfanylpropanoic acid
CID 88604328
2-[3-(2-Hydroxyethylsulfonyl)propylamino]-3-sulfanylpropanoic acid
CID 88625954
(2S)-3-(1,3-dihydroxypropan-2-ylsulfanyl)-2-(pentylamino)propanoic acid
CID 88728095
2-(1-Carboxyethylamino)propanoic acid;2-hydroxyethanesulfonic acid
CID 89422111
3-[2-[2-(2-Ethoxyethoxy)ethylsulfonyl]ethylsulfanyl]-2-(methylamino)propanoic acid
CID 117956611
(2S)-4-methylsulfonyl-2-(propan-2-ylamino)butanoic acid
CID 118103340

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-hydroxyethylsulfonyl)butylamino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[3-(2-hydroxyethylsulfonyl)butylamino]-3-sulfanylpropanoic acid (CID 88625763) is 2-[3-(2-hydroxyethylsulfonyl)butylamino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[3-(2-hydroxyethylsulfonyl)butylamino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[3-(2-hydroxyethylsulfonyl)butylamino]-3-sulfanylpropanoic acid is CC(CCNC(CS)C(=O)O)S(=O)(=O)CCO.
What is the InChIKey of 2-[3-(2-hydroxyethylsulfonyl)butylamino]-3-sulfanylpropanoic acid?
The InChIKey is MUVRDFUEHIWBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO5S2/c1-7(17(14,15)5-4-11)2-3-10-8(6-16)9(12)13/h7-8,10-11,16H,2-6H2,1H3,(H,12,13).
What are the key properties of 2-[3-(2-hydroxyethylsulfonyl)butylamino]-3-sulfanylpropanoic acid?
2-[3-(2-hydroxyethylsulfonyl)butylamino]-3-sulfanylpropanoic acid has a molecular weight of 285.39 g/mol, XLogP of -0.86, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-hydroxyethylsulfonyl)butylamino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 88625763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).