2-[carboxymethyl-[2-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]acetic acid

C12H21NO9 — CID 56931257

IUPAC2-[carboxymethyl-[2-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]acetic acid
SMILESO=C(O)CN(CCO[C@@H]1C[C@@H](O)[C@H](O)[C@@H](CO)O1)CC(=O)O
InChIInChI=1S/C12H21NO9/c14-6-8-12(20)7(15)3-11(22-8)21-2-1-13(4-9(16)17)5-10(18)19/h7-8,11-12,14-15,20H,1-6H2,(H,16,17)(H,18,19)/t7-,8-,11+,12+/m1/s1
InChIKeyKWZBEHPRCBGAET-FUAUIPCOSA-N
MW323.30 g/mol
LogP-2.70
Rot. Bonds9

About 2-[carboxymethyl-[2-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]acetic acid

2-[carboxymethyl-[2-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]acetic acid (PubChem CID 56931257) has the molecular formula C12H21NO9 and a molecular weight of 323.30 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[2-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]acetic acid
PubChem CID56931257
Molecular FormulaC12H21NO9
Molecular Weight323.30 g/mol
Exact Mass323.12
IUPAC Name2-[carboxymethyl-[2-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]acetic acid
SMILESO=C(O)CN(CCO[C@@H]1C[C@@H](O)[C@H](O)[C@@H](CO)O1)CC(=O)O
InChIInChI=1S/C12H21NO9/c14-6-8-12(20)7(15)3-11(22-8)21-2-1-13(4-9(16)17)5-10(18)19/h7-8,11-12,14-15,20H,1-6H2,(H,16,17)(H,18,19)/t7-,8-,11+,12+/m1/s1
InChIKeyKWZBEHPRCBGAET-FUAUIPCOSA-N
XLogP-2.70
TPSA156.99 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 5-2.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[carboxymethyl-[2-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]acetic acid with MolForge

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Related Compounds

2-(hydroxymethyl)-6-propoxyoxane-3,4-diol
CID 154980808
5-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide
CID 172627567
ethane;2-(hydroxymethyl)-6-pentoxyoxane-3,4-diol
CID 145127293
6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
CID 178052000
ethane;6-heptoxy-2-(hydroxymethyl)oxane-3,4-diol
CID 144627259
(2R,3S,4R,6S)-2-(hydroxymethyl)-6-undecoxyoxane-3,4-diol
CID 102481563
6-(6-aminohexoxy)-2-(hydroxymethyl)oxane-3,4-diol
CID 123961966
(2R,3S,4R)-6-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 146216338
(2R,3S,4R,6S)-6-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 123765086
[(4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
CID 44608559
N-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]formamide
CID 177155402
(3S,4S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 58863017

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[2-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[2-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]acetic acid (CID 56931257) is 2-[carboxymethyl-[2-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[2-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[2-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]acetic acid is O=C(O)CN(CCO[C@@H]1C[C@@H](O)[C@H](O)[C@@H](CO)O1)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl-[2-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]acetic acid?
The InChIKey is KWZBEHPRCBGAET-FUAUIPCOSA-N. The full InChI is InChI=1S/C12H21NO9/c14-6-8-12(20)7(15)3-11(22-8)21-2-1-13(4-9(16)17)5-10(18)19/h7-8,11-12,14-15,20H,1-6H2,(H,16,17)(H,18,19)/t7-,8-,11+,12+/m1/s1.
What are the key properties of 2-[carboxymethyl-[2-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]acetic acid?
2-[carboxymethyl-[2-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]acetic acid has a molecular weight of 323.30 g/mol, XLogP of -2.70, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[2-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]acetic acid is sourced from PubChem (CID 56931257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).