2-[(3-hydroxy-4-sulfobutyl)amino]acetic acid

C6H13NO6S — CID 130427043

IUPAC2-[(3-hydroxy-4-sulfobutyl)amino]acetic acid
SMILESO=C(O)CNCCC(O)CS(=O)(=O)O
InChIInChI=1S/C6H13NO6S/c8-5(4-14(11,12)13)1-2-7-3-6(9)10/h5,7-8H,1-4H2,(H,9,10)(H,11,12,13)
InChIKeyWFCBNEMQMVYEQG-UHFFFAOYSA-N
MW227.24 g/mol
LogP-1.70
Rot. Bonds7

About 2-[(3-hydroxy-4-sulfobutyl)amino]acetic acid

2-[(3-hydroxy-4-sulfobutyl)amino]acetic acid (PubChem CID 130427043) has the molecular formula C6H13NO6S and a molecular weight of 227.24 g/mol. Its IUPAC name is 2-[(3-hydroxy-4-sulfobutyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-hydroxy-4-sulfobutyl)amino]acetic acid
PubChem CID130427043
Molecular FormulaC6H13NO6S
Molecular Weight227.24 g/mol
Exact Mass227.05
IUPAC Name2-[(3-hydroxy-4-sulfobutyl)amino]acetic acid
SMILESO=C(O)CNCCC(O)CS(=O)(=O)O
InChIInChI=1S/C6H13NO6S/c8-5(4-14(11,12)13)1-2-7-3-6(9)10/h5,7-8H,1-4H2,(H,9,10)(H,11,12,13)
InChIKeyWFCBNEMQMVYEQG-UHFFFAOYSA-N
XLogP-1.70
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 5-1.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hydroxypentylamino)acetic acid
CID 91143486
2-(3,3-diaminopropylamino)acetic acid
CID 150012608
2-(16-sulfohexadecylamino)acetic acid
CID 22833417
2-(carboxymethylamino)acetic acid
CID 8897
(4R)-4-bromo-5-sulfopentanoic acid
CID 174420228
3-[(2-amino-2-oxoethyl)amino]-2-hydroxypropane-1-sulfonic acid
CID 161312373
2-(carboxymethylamino)acetic acid;cobalt
CID 87306494
2-[(3-methyl-4-oxopentyl)amino]acetic acid
CID 175017572
sodium;2-(carboxymethylamino)acetic acid;hydride
CID 173003718
2-[4-(methanesulfonamido)butylamino]acetic acid
CID 169025259
2-hydroxy-3-(3-sulfopropylamino)propane-1-sulfonic acid
CID 88932687
2-(4-hydroxybutylamino)acetic acid
CID 22121765

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-4-sulfobutyl)amino]acetic acid?
The IUPAC name of 2-[(3-hydroxy-4-sulfobutyl)amino]acetic acid (CID 130427043) is 2-[(3-hydroxy-4-sulfobutyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-hydroxy-4-sulfobutyl)amino]acetic acid?
The canonical SMILES for 2-[(3-hydroxy-4-sulfobutyl)amino]acetic acid is O=C(O)CNCCC(O)CS(=O)(=O)O.
What is the InChIKey of 2-[(3-hydroxy-4-sulfobutyl)amino]acetic acid?
The InChIKey is WFCBNEMQMVYEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO6S/c8-5(4-14(11,12)13)1-2-7-3-6(9)10/h5,7-8H,1-4H2,(H,9,10)(H,11,12,13).
What are the key properties of 2-[(3-hydroxy-4-sulfobutyl)amino]acetic acid?
2-[(3-hydroxy-4-sulfobutyl)amino]acetic acid has a molecular weight of 227.24 g/mol, XLogP of -1.70, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-4-sulfobutyl)amino]acetic acid is sourced from PubChem (CID 130427043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).