sodium 2-[(3-butoxy-2-hydroxypropyl)-(carboxymethyl)amino]acetate

C11H20NNaO6 — CID 56842597

IUPACsodium 2-[(3-butoxy-2-hydroxypropyl)-(carboxymethyl)amino]acetate
SMILESCCCCOCC(O)CN(CC(=O)[O-])CC(=O)O.[Na+]
InChIInChI=1S/C11H21NO6.Na/c1-2-3-4-18-8-9(13)5-12(6-10(14)15)7-11(16)17;/h9,13H,2-8H2,1H3,(H,14,15)(H,16,17);/q;+1/p-1
InChIKeyNSPHGFIOPFZHON-UHFFFAOYSA-M
MW285.27 g/mol
LogP-4.70
Rot. Bonds11

About sodium 2-[(3-butoxy-2-hydroxypropyl)-(carboxymethyl)amino]acetate

sodium 2-[(3-butoxy-2-hydroxypropyl)-(carboxymethyl)amino]acetate (PubChem CID 56842597) has the molecular formula C11H20NNaO6 and a molecular weight of 285.27 g/mol. Its IUPAC name is sodium 2-[(3-butoxy-2-hydroxypropyl)-(carboxymethyl)amino]acetate.

Molecular Properties

Compound Namesodium 2-[(3-butoxy-2-hydroxypropyl)-(carboxymethyl)amino]acetate
PubChem CID56842597
Molecular FormulaC11H20NNaO6
Molecular Weight285.27 g/mol
Exact Mass285.12
IUPAC Namesodium 2-[(3-butoxy-2-hydroxypropyl)-(carboxymethyl)amino]acetate
SMILESCCCCOCC(O)CN(CC(=O)[O-])CC(=O)O.[Na+]
InChIInChI=1S/C11H21NO6.Na/c1-2-3-4-18-8-9(13)5-12(6-10(14)15)7-11(16)17;/h9,13H,2-8H2,1H3,(H,14,15)(H,16,17);/q;+1/p-1
InChIKeyNSPHGFIOPFZHON-UHFFFAOYSA-M
XLogP-4.70
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 5-4.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2R)-3-butoxy-2-hydroxypropyl]-(carboxymethyl)amino]acetic acid
CID 124630639
2-[(3-butoxy-2-hydroxypropyl)-cyclopropylamino]acetic acid
CID 107263550
2-[(3-ethoxy-2-hydroxypropyl)-(2-methylpropyl)amino]acetic acid
CID 63931982
1-[bis(3-methylbutyl)amino]-3-butoxypropan-2-ol
CID 107870717
1-[bis(2-methoxyethyl)amino]-3-butoxypropan-2-ol
CID 107263774
1-butoxy-3-[2-hydroxyethyl(propyl)amino]propan-2-ol
CID 107263779
2-[2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[2-oxo-5-(2-propoxyethoxy)pentyl]amino]acetate;methane
CID 163765815
1-[6-[bis(3-dodecoxy-2-hydroxypropyl)amino]hexyl-(3-dodecoxy-2-hydroxypropyl)amino]-3-dodecoxypropan-2-ol
CID 170444415
3-[bis(3-butoxy-2-hydroxypropyl)amino]butan-2-one
CID 89130690
(2R)-1-butoxybutan-2-ol
CID 27255938
(2R)-1-[2-(2-butoxyethoxy)ethoxy]-3-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-ol
CID 92518845
1-butoxypropan-2-ol;propanoic acid
CID 87504807

Frequently Asked Questions

What is the IUPAC name of sodium 2-[(3-butoxy-2-hydroxypropyl)-(carboxymethyl)amino]acetate?
The IUPAC name of sodium 2-[(3-butoxy-2-hydroxypropyl)-(carboxymethyl)amino]acetate (CID 56842597) is sodium 2-[(3-butoxy-2-hydroxypropyl)-(carboxymethyl)amino]acetate.
What is the SMILES notation for sodium 2-[(3-butoxy-2-hydroxypropyl)-(carboxymethyl)amino]acetate?
The canonical SMILES for sodium 2-[(3-butoxy-2-hydroxypropyl)-(carboxymethyl)amino]acetate is CCCCOCC(O)CN(CC(=O)[O-])CC(=O)O.[Na+].
What is the InChIKey of sodium 2-[(3-butoxy-2-hydroxypropyl)-(carboxymethyl)amino]acetate?
The InChIKey is NSPHGFIOPFZHON-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H21NO6.Na/c1-2-3-4-18-8-9(13)5-12(6-10(14)15)7-11(16)17;/h9,13H,2-8H2,1H3,(H,14,15)(H,16,17);/q;+1/p-1.
What are the key properties of sodium 2-[(3-butoxy-2-hydroxypropyl)-(carboxymethyl)amino]acetate?
sodium 2-[(3-butoxy-2-hydroxypropyl)-(carboxymethyl)amino]acetate has a molecular weight of 285.27 g/mol, XLogP of -4.70, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(3-butoxy-2-hydroxypropyl)-(carboxymethyl)amino]acetate is sourced from PubChem (CID 56842597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).