2-[carboxymethyl-[1-[2-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]amino]ethylamino]-1-oxo-4-sulfobutan-2-yl]amino]acetic acid

C21H41N3O12S — CID 21026797

IUPAC2-[carboxymethyl-[1-[2-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]amino]ethylamino]-1-oxo-4-sulfobutan-2-yl]amino]acetic acid
SMILESCCC(O)COCCCCOCC(O)CNCCNC(=O)C(CCS(=O)(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C21H41N3O12S/c1-2-16(25)14-35-8-3-4-9-36-15-17(26)11-22-6-7-23-21(31)18(5-10-37(32,33)34)24(12-19(27)28)13-20(29)30/h16-18,22,25-26H,2-15H2,1H3,(H,23,31)(H,27,28)(H,29,30)(H,32,33,34)
InChIKeyUQDCDQBDTHABLB-UHFFFAOYSA-N
MW559.64 g/mol
LogP-2.24
Rot. Bonds24

About 2-[carboxymethyl-[1-[2-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]amino]ethylamino]-1-oxo-4-sulfobutan-2-yl]amino]acetic acid

2-[carboxymethyl-[1-[2-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]amino]ethylamino]-1-oxo-4-sulfobutan-2-yl]amino]acetic acid (PubChem CID 21026797) has the molecular formula C21H41N3O12S and a molecular weight of 559.64 g/mol. Its IUPAC name is 2-[carboxymethyl-[1-[2-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]amino]ethylamino]-1-oxo-4-sulfobutan-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[1-[2-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]amino]ethylamino]-1-oxo-4-sulfobutan-2-yl]amino]acetic acid
PubChem CID21026797
Molecular FormulaC21H41N3O12S
Molecular Weight559.64 g/mol
Exact Mass559.24
IUPAC Name2-[carboxymethyl-[1-[2-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]amino]ethylamino]-1-oxo-4-sulfobutan-2-yl]amino]acetic acid
SMILESCCC(O)COCCCCOCC(O)CNCCNC(=O)C(CCS(=O)(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C21H41N3O12S/c1-2-16(25)14-35-8-3-4-9-36-15-17(26)11-22-6-7-23-21(31)18(5-10-37(32,33)34)24(12-19(27)28)13-20(29)30/h16-18,22,25-26H,2-15H2,1H3,(H,23,31)(H,27,28)(H,29,30)(H,32,33,34)
InChIKeyUQDCDQBDTHABLB-UHFFFAOYSA-N
XLogP-2.24
TPSA232.26 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500559.64
LogP ≤ 5-2.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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-[carboxymethyl-[1-[2-(2-hydroxypropylamino)ethylamino]-1-oxo-4-sulfobutan-2-yl]amino]acetic acid
CID 10200936
(2R)-1-[2-[[(2S)-2-hydroxy-3-pentoxypropyl]amino]ethylamino]-3-pentoxypropan-2-ol
CID 92765334
3-[2-hydroxy-3-(sulfomethylamino)propoxy]propane-1-sulfonic acid
CID 166824674
3-[3-[6-[bis[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]hexylamino]-2-hydroxypropoxy]propane-1-sulfonic acid
CID 166750505
1-(2-methoxyethoxy)-3-[4-(2-methoxyethoxy)butylamino]propan-2-ol
CID 106990471
1-pentoxy-3-(propylamino)propan-2-ol
CID 43275105
(2S)-2-amino-6-[(3-dodecoxy-2-hydroxypropyl)amino]hexanoic acid;hydrochloride
CID 18392215
1-[2-(dimethylamino)ethylamino]-3-hexoxypropan-2-ol
CID 60635450
1-(4-methylpentoxy)-3-(3-methylsulfonylpropylamino)propan-2-ol
CID 54905327
2-[2-[[3-[2-(carboxymethoxy)ethoxy]-2-hydroxypropyl]amino]ethylamino]acetic acid
CID 139456344
2-[(3-butoxy-2-hydroxypropyl)amino]ethylphosphonic acid
CID 175621225
2-[(2-hydroxy-3-octoxypropyl)amino]ethyl carbamate
CID 83209945

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[1-[2-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]amino]ethylamino]-1-oxo-4-sulfobutan-2-yl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[1-[2-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]amino]ethylamino]-1-oxo-4-sulfobutan-2-yl]amino]acetic acid (CID 21026797) is 2-[carboxymethyl-[1-[2-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]amino]ethylamino]-1-oxo-4-sulfobutan-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[1-[2-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]amino]ethylamino]-1-oxo-4-sulfobutan-2-yl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[1-[2-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]amino]ethylamino]-1-oxo-4-sulfobutan-2-yl]amino]acetic acid is CCC(O)COCCCCOCC(O)CNCCNC(=O)C(CCS(=O)(=O)O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl-[1-[2-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]amino]ethylamino]-1-oxo-4-sulfobutan-2-yl]amino]acetic acid?
The InChIKey is UQDCDQBDTHABLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N3O12S/c1-2-16(25)14-35-8-3-4-9-36-15-17(26)11-22-6-7-23-21(31)18(5-10-37(32,33)34)24(12-19(27)28)13-20(29)30/h16-18,22,25-26H,2-15H2,1H3,(H,23,31)(H,27,28)(H,29,30)(H,32,33,34).
What are the key properties of 2-[carboxymethyl-[1-[2-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]amino]ethylamino]-1-oxo-4-sulfobutan-2-yl]amino]acetic acid?
2-[carboxymethyl-[1-[2-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]amino]ethylamino]-1-oxo-4-sulfobutan-2-yl]amino]acetic acid has a molecular weight of 559.64 g/mol, XLogP of -2.24, 24 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[1-[2-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]amino]ethylamino]-1-oxo-4-sulfobutan-2-yl]amino]acetic acid is sourced from PubChem (CID 21026797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).