(2S)-2-[bis(2-hydroxyethyl)amino]propanoic acid;3,4-dihydroxybutane-1-sulfonic acid

C11H25NO9S — CID 158798823

IUPAC(2S)-2-[bis(2-hydroxyethyl)amino]propanoic acid;3,4-dihydroxybutane-1-sulfonic acid
SMILESC[C@@H](C(=O)O)N(CCO)CCO.O=S(=O)(O)CCC(O)CO
InChIInChI=1S/C7H15NO4.C4H10O5S/c1-6(7(11)12)8(2-4-9)3-5-10;5-3-4(6)1-2-10(7,8)9/h6,9-10H,2-5H2,1H3,(H,11,12);4-6H,1-3H2,(H,7,8,9)/t6-;/m0./s1
InChIKeyITFFRWAXOKFWLS-RGMNGODLSA-N
MW347.39 g/mol
LogP-2.64
Rot. Bonds10

About (2S)-2-[bis(2-hydroxyethyl)amino]propanoic acid;3,4-dihydroxybutane-1-sulfonic acid

(2S)-2-[bis(2-hydroxyethyl)amino]propanoic acid;3,4-dihydroxybutane-1-sulfonic acid (PubChem CID 158798823) has the molecular formula C11H25NO9S and a molecular weight of 347.39 g/mol. Its IUPAC name is (2S)-2-[bis(2-hydroxyethyl)amino]propanoic acid;3,4-dihydroxybutane-1-sulfonic acid.

Molecular Properties

Compound Name(2S)-2-[bis(2-hydroxyethyl)amino]propanoic acid;3,4-dihydroxybutane-1-sulfonic acid
PubChem CID158798823
Molecular FormulaC11H25NO9S
Molecular Weight347.39 g/mol
Exact Mass347.13
IUPAC Name(2S)-2-[bis(2-hydroxyethyl)amino]propanoic acid;3,4-dihydroxybutane-1-sulfonic acid
SMILESC[C@@H](C(=O)O)N(CCO)CCO.O=S(=O)(O)CCC(O)CO
InChIInChI=1S/C7H15NO4.C4H10O5S/c1-6(7(11)12)8(2-4-9)3-5-10;5-3-4(6)1-2-10(7,8)9/h6,9-10H,2-5H2,1H3,(H,11,12);4-6H,1-3H2,(H,7,8,9)/t6-;/m0./s1
InChIKeyITFFRWAXOKFWLS-RGMNGODLSA-N
XLogP-2.64
TPSA175.83 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.39
LogP ≤ 5-2.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3,5-dihydroxypentane-1-sulfonic acid
CID 122552680
2-[1-hydroxybutan-2-yl(2-hydroxyethyl)amino]ethanesulfonic acid
CID 170223353
2-[di(undecyl)amino]propanoic acid
CID 101313686
(2S)-2-(didecylamino)propanoic acid
CID 54553800
2-[benzyl(2-hydroxyethyl)amino]propanoic acid
CID 62115110
3-hydroxy-4-[2-hydroxyethyl(propan-2-yl)amino]butanoic acid
CID 82770170
2-(dimethylamino)propanoic acid;ethanesulfonic acid
CID 90221086
ethanesulfonic acid;octane-1,2,8-triol
CID 173057717
2-[bis(2-hydroxyethyl)amino]propan-1-ol;methyl hydrogen sulfate
CID 159321918
2-[bis(2-hydroxyethyl)amino]-N-tert-butylpropanamide
CID 60686797
(2S)-2-(diethylamino)propanoic acid
CID 18664197
carbonic acid;2-hydroxypropanoic acid;propane-1,2,3-triol
CID 157221053

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(2-hydroxyethyl)amino]propanoic acid;3,4-dihydroxybutane-1-sulfonic acid?
The IUPAC name of (2S)-2-[bis(2-hydroxyethyl)amino]propanoic acid;3,4-dihydroxybutane-1-sulfonic acid (CID 158798823) is (2S)-2-[bis(2-hydroxyethyl)amino]propanoic acid;3,4-dihydroxybutane-1-sulfonic acid.
What is the SMILES notation for (2S)-2-[bis(2-hydroxyethyl)amino]propanoic acid;3,4-dihydroxybutane-1-sulfonic acid?
The canonical SMILES for (2S)-2-[bis(2-hydroxyethyl)amino]propanoic acid;3,4-dihydroxybutane-1-sulfonic acid is C[C@@H](C(=O)O)N(CCO)CCO.O=S(=O)(O)CCC(O)CO.
What is the InChIKey of (2S)-2-[bis(2-hydroxyethyl)amino]propanoic acid;3,4-dihydroxybutane-1-sulfonic acid?
The InChIKey is ITFFRWAXOKFWLS-RGMNGODLSA-N. The full InChI is InChI=1S/C7H15NO4.C4H10O5S/c1-6(7(11)12)8(2-4-9)3-5-10;5-3-4(6)1-2-10(7,8)9/h6,9-10H,2-5H2,1H3,(H,11,12);4-6H,1-3H2,(H,7,8,9)/t6-;/m0./s1.
What are the key properties of (2S)-2-[bis(2-hydroxyethyl)amino]propanoic acid;3,4-dihydroxybutane-1-sulfonic acid?
(2S)-2-[bis(2-hydroxyethyl)amino]propanoic acid;3,4-dihydroxybutane-1-sulfonic acid has a molecular weight of 347.39 g/mol, XLogP of -2.64, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(2-hydroxyethyl)amino]propanoic acid;3,4-dihydroxybutane-1-sulfonic acid is sourced from PubChem (CID 158798823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).