2-[carboxylatomethyl-(3-chloro-2-hydroxypropyl)amino]acetate

C7H10ClNO5-2 — CID 59660855

IUPAC2-[carboxylatomethyl-(3-chloro-2-hydroxypropyl)amino]acetate
SMILESO=C([O-])CN(CC(=O)[O-])CC(O)CCl
InChIInChI=1S/C7H12ClNO5/c8-1-5(10)2-9(3-6(11)12)4-7(13)14/h5,10H,1-4H2,(H,11,12)(H,13,14)/p-2
InChIKeyZVTVPSDLCNRFJL-UHFFFAOYSA-L
MW223.61 g/mol
LogP-3.61
Rot. Bonds7

About 2-[carboxylatomethyl-(3-chloro-2-hydroxypropyl)amino]acetate

2-[carboxylatomethyl-(3-chloro-2-hydroxypropyl)amino]acetate (PubChem CID 59660855) has the molecular formula C7H10ClNO5-2 and a molecular weight of 223.61 g/mol. Its IUPAC name is 2-[carboxylatomethyl-(3-chloro-2-hydroxypropyl)amino]acetate.

Molecular Properties

Compound Name2-[carboxylatomethyl-(3-chloro-2-hydroxypropyl)amino]acetate
PubChem CID59660855
Molecular FormulaC7H10ClNO5-2
Molecular Weight223.61 g/mol
Exact Mass223.03
IUPAC Name2-[carboxylatomethyl-(3-chloro-2-hydroxypropyl)amino]acetate
SMILESO=C([O-])CN(CC(=O)[O-])CC(O)CCl
InChIInChI=1S/C7H12ClNO5/c8-1-5(10)2-9(3-6(11)12)4-7(13)14/h5,10H,1-4H2,(H,11,12)(H,13,14)/p-2
InChIKeyZVTVPSDLCNRFJL-UHFFFAOYSA-L
XLogP-3.61
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.61
LogP ≤ 5-3.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

trimagnesium bis(2-[bis(carboxylatomethyl)amino]acetate)
CID 155804082
tris(barium(2+));bis(2-[bis(carboxylatomethyl)amino]acetate)
CID 172778112
2-[carboxylatomethyl(2,3,4,5,6-pentahydroxyhexyl)amino]acetate
CID 4083059
sodium 2-[bis(2-hydroxypropyl)amino]acetate
CID 23683241
tetrasodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(2-hydroxy-2-oxidoethyl)amino]acetate
CID 86567698
tris(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate);tetrakis(gold(3+))
CID 173205311
2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;palladium
CID 15436232
tetracalcium bis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate)
CID 157417440
disodium;2-[carboxylatomethyl(hydroxymethyl)amino]acetate
CID 15217912
heptasodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 23616700
triazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 139597842
pentakis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate);tetrakis(vanadium)
CID 173065656

Frequently Asked Questions

What is the IUPAC name of 2-[carboxylatomethyl-(3-chloro-2-hydroxypropyl)amino]acetate?
The IUPAC name of 2-[carboxylatomethyl-(3-chloro-2-hydroxypropyl)amino]acetate (CID 59660855) is 2-[carboxylatomethyl-(3-chloro-2-hydroxypropyl)amino]acetate.
What is the SMILES notation for 2-[carboxylatomethyl-(3-chloro-2-hydroxypropyl)amino]acetate?
The canonical SMILES for 2-[carboxylatomethyl-(3-chloro-2-hydroxypropyl)amino]acetate is O=C([O-])CN(CC(=O)[O-])CC(O)CCl.
What is the InChIKey of 2-[carboxylatomethyl-(3-chloro-2-hydroxypropyl)amino]acetate?
The InChIKey is ZVTVPSDLCNRFJL-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H12ClNO5/c8-1-5(10)2-9(3-6(11)12)4-7(13)14/h5,10H,1-4H2,(H,11,12)(H,13,14)/p-2.
What are the key properties of 2-[carboxylatomethyl-(3-chloro-2-hydroxypropyl)amino]acetate?
2-[carboxylatomethyl-(3-chloro-2-hydroxypropyl)amino]acetate has a molecular weight of 223.61 g/mol, XLogP of -3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxylatomethyl-(3-chloro-2-hydroxypropyl)amino]acetate is sourced from PubChem (CID 59660855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).