(2S)-2-[[(2S,3R,4R)-2,3,4-trihydroxyoxolan-2-yl]methylamino]propanoic acid

C8H15NO6 — CID 100966866

IUPAC(2S)-2-[[(2S,3R,4R)-2,3,4-trihydroxyoxolan-2-yl]methylamino]propanoic acid
SMILESC[C@H](NC[C@]1(O)OC[C@@H](O)[C@H]1O)C(=O)O
InChIInChI=1S/C8H15NO6/c1-4(7(12)13)9-3-8(14)6(11)5(10)2-15-8/h4-6,9-11,14H,2-3H2,1H3,(H,12,13)/t4-,5+,6+,8-/m0/s1
InChIKeyVTEDAFHFEHASMZ-FJDLHZNMSA-N
MW221.21 g/mol
LogP-2.51
Rot. Bonds4

About (2S)-2-[[(2S,3R,4R)-2,3,4-trihydroxyoxolan-2-yl]methylamino]propanoic acid

(2S)-2-[[(2S,3R,4R)-2,3,4-trihydroxyoxolan-2-yl]methylamino]propanoic acid (PubChem CID 100966866) has the molecular formula C8H15NO6 and a molecular weight of 221.21 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R,4R)-2,3,4-trihydroxyoxolan-2-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3R,4R)-2,3,4-trihydroxyoxolan-2-yl]methylamino]propanoic acid
PubChem CID100966866
Molecular FormulaC8H15NO6
Molecular Weight221.21 g/mol
Exact Mass221.09
IUPAC Name(2S)-2-[[(2S,3R,4R)-2,3,4-trihydroxyoxolan-2-yl]methylamino]propanoic acid
SMILESC[C@H](NC[C@]1(O)OC[C@@H](O)[C@H]1O)C(=O)O
InChIInChI=1S/C8H15NO6/c1-4(7(12)13)9-3-8(14)6(11)5(10)2-15-8/h4-6,9-11,14H,2-3H2,1H3,(H,12,13)/t4-,5+,6+,8-/m0/s1
InChIKeyVTEDAFHFEHASMZ-FJDLHZNMSA-N
XLogP-2.51
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 5-2.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S,3R,4R)-2,3,4-trihydroxyoxolan-2-yl]methylamino]propanoic acid with MolForge

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Related Compounds

3-methyl-2-[(2,3,4,5-tetrahydroxyoxan-2-yl)methylamino]pentanoic acid
CID 14426050
(2S)-3-phenyl-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]propanoic acid
CID 102229196
(2R)-3-phenyl-2-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]propanoic acid
CID 71316982
(4S)-2,2,3,3,4-pentadeuterio-4-[[(3R,4S,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]pentanedioic acid
CID 169440823
(2S)-6-amino-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]hexanoic acid;dihydrochloride
CID 171705534
2-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]propanoic acid
CID 139088476
2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-N-phenylpropanamide
CID 115454689
2-[(1-hydroxycyclopentyl)methylamino]propanoic acid
CID 65108936
(3S,4R,5S)-2-(hydroxymethyl)(513C)oxane-2,3,4,5-tetrol
CID 90472720
(2S,3R,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 6971021
2-[(1-hydroxy-4-methylcyclohexyl)methylamino]propanoic acid
CID 65116400
(2R)-2-(2,3-dihydro-1-benzofuran-3-ylmethylamino)propanoic acid
CID 83194430

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R,4R)-2,3,4-trihydroxyoxolan-2-yl]methylamino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S,3R,4R)-2,3,4-trihydroxyoxolan-2-yl]methylamino]propanoic acid (CID 100966866) is (2S)-2-[[(2S,3R,4R)-2,3,4-trihydroxyoxolan-2-yl]methylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3R,4R)-2,3,4-trihydroxyoxolan-2-yl]methylamino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3R,4R)-2,3,4-trihydroxyoxolan-2-yl]methylamino]propanoic acid is C[C@H](NC[C@]1(O)OC[C@@H](O)[C@H]1O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3R,4R)-2,3,4-trihydroxyoxolan-2-yl]methylamino]propanoic acid?
The InChIKey is VTEDAFHFEHASMZ-FJDLHZNMSA-N. The full InChI is InChI=1S/C8H15NO6/c1-4(7(12)13)9-3-8(14)6(11)5(10)2-15-8/h4-6,9-11,14H,2-3H2,1H3,(H,12,13)/t4-,5+,6+,8-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3R,4R)-2,3,4-trihydroxyoxolan-2-yl]methylamino]propanoic acid?
(2S)-2-[[(2S,3R,4R)-2,3,4-trihydroxyoxolan-2-yl]methylamino]propanoic acid has a molecular weight of 221.21 g/mol, XLogP of -2.51, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3R,4R)-2,3,4-trihydroxyoxolan-2-yl]methylamino]propanoic acid is sourced from PubChem (CID 100966866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).