2-[carboxylatomethyl(2,3,4,5,6-pentahydroxyhexyl)amino]acetate

C10H17NO9-2 — CID 4083059

IUPAC2-[carboxylatomethyl(2,3,4,5,6-pentahydroxyhexyl)amino]acetate
SMILESO=C([O-])CN(CC(=O)[O-])CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C10H19NO9/c12-4-6(14)10(20)9(19)5(13)1-11(2-7(15)16)3-8(17)18/h5-6,9-10,12-14,19-20H,1-4H2,(H,15,16)(H,17,18)/p-2
InChIKeyNNJYRENMDXLMEC-UHFFFAOYSA-L
MW295.24 g/mol
LogP-6.78
Rot. Bonds10

About 2-[carboxylatomethyl(2,3,4,5,6-pentahydroxyhexyl)amino]acetate

2-[carboxylatomethyl(2,3,4,5,6-pentahydroxyhexyl)amino]acetate (PubChem CID 4083059) has the molecular formula C10H17NO9-2 and a molecular weight of 295.24 g/mol. Its IUPAC name is 2-[carboxylatomethyl(2,3,4,5,6-pentahydroxyhexyl)amino]acetate.

Molecular Properties

Compound Name2-[carboxylatomethyl(2,3,4,5,6-pentahydroxyhexyl)amino]acetate
PubChem CID4083059
Molecular FormulaC10H17NO9-2
Molecular Weight295.24 g/mol
Exact Mass295.09
IUPAC Name2-[carboxylatomethyl(2,3,4,5,6-pentahydroxyhexyl)amino]acetate
SMILESO=C([O-])CN(CC(=O)[O-])CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C10H19NO9/c12-4-6(14)10(20)9(19)5(13)1-11(2-7(15)16)3-8(17)18/h5-6,9-10,12-14,19-20H,1-4H2,(H,15,16)(H,17,18)/p-2
InChIKeyNNJYRENMDXLMEC-UHFFFAOYSA-L
XLogP-6.78
TPSA184.65 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.24
LogP ≤ 5-6.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 2-[carboxylatomethyl(2,3,4,5,6-pentahydroxyhexyl)amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[carboxymethyl(2,3,4,5,6-pentahydroxyhexyl)amino]acetic acid
CID 4083060
copper;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;diacetate
CID 159153251
sodium;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;hydrogen carbonate
CID 86586928
(3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoate
CID 52940108
(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 5460054
6-(dimethylamino)hexane-1,2,3,4,5-pentol;ethane
CID 171505184
2-[carboxylatomethyl-(3-chloro-2-hydroxypropyl)amino]acetate
CID 59660855
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362
(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 87912891
aluminum (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 21124159
4,5,6,7,8-pentahydroxy-2-oxooctanoate
CID 22706768

Frequently Asked Questions

What is the IUPAC name of 2-[carboxylatomethyl(2,3,4,5,6-pentahydroxyhexyl)amino]acetate?
The IUPAC name of 2-[carboxylatomethyl(2,3,4,5,6-pentahydroxyhexyl)amino]acetate (CID 4083059) is 2-[carboxylatomethyl(2,3,4,5,6-pentahydroxyhexyl)amino]acetate.
What is the SMILES notation for 2-[carboxylatomethyl(2,3,4,5,6-pentahydroxyhexyl)amino]acetate?
The canonical SMILES for 2-[carboxylatomethyl(2,3,4,5,6-pentahydroxyhexyl)amino]acetate is O=C([O-])CN(CC(=O)[O-])CC(O)C(O)C(O)C(O)CO.
What is the InChIKey of 2-[carboxylatomethyl(2,3,4,5,6-pentahydroxyhexyl)amino]acetate?
The InChIKey is NNJYRENMDXLMEC-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H19NO9/c12-4-6(14)10(20)9(19)5(13)1-11(2-7(15)16)3-8(17)18/h5-6,9-10,12-14,19-20H,1-4H2,(H,15,16)(H,17,18)/p-2.
What are the key properties of 2-[carboxylatomethyl(2,3,4,5,6-pentahydroxyhexyl)amino]acetate?
2-[carboxylatomethyl(2,3,4,5,6-pentahydroxyhexyl)amino]acetate has a molecular weight of 295.24 g/mol, XLogP of -6.78, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxylatomethyl(2,3,4,5,6-pentahydroxyhexyl)amino]acetate is sourced from PubChem (CID 4083059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).