(2S)-3-hydroxy-2-[[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methylamino]butanoic acid

C10H19NO8 — CID 131752246

IUPAC(2S)-3-hydroxy-2-[[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methylamino]butanoic acid
SMILESCC(O)[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)O
InChIInChI=1S/C10H19NO8/c1-4(13)6(9(16)17)11-3-10(18)8(15)7(14)5(2-12)19-10/h4-8,11-15,18H,2-3H2,1H3,(H,16,17)/t4?,5-,6+,7-,8+,10?/m1/s1
InChIKeyJUBGLICOZRKBCO-KNWYLTHMSA-N
MW281.26 g/mol
LogP-3.79
Rot. Bonds6

About (2S)-3-hydroxy-2-[[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methylamino]butanoic acid

(2S)-3-hydroxy-2-[[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methylamino]butanoic acid (PubChem CID 131752246) has the molecular formula C10H19NO8 and a molecular weight of 281.26 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methylamino]butanoic acid
PubChem CID131752246
Molecular FormulaC10H19NO8
Molecular Weight281.26 g/mol
Exact Mass281.11
IUPAC Name(2S)-3-hydroxy-2-[[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methylamino]butanoic acid
SMILESCC(O)[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)O
InChIInChI=1S/C10H19NO8/c1-4(13)6(9(16)17)11-3-10(18)8(15)7(14)5(2-12)19-10/h4-8,11-15,18H,2-3H2,1H3,(H,16,17)/t4?,5-,6+,7-,8+,10?/m1/s1
InChIKeyJUBGLICOZRKBCO-KNWYLTHMSA-N
XLogP-3.79
TPSA159.71 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.26
LogP ≤ 5-3.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methylamino]butanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methylamino]butanoic acid (CID 131752246) is (2S)-3-hydroxy-2-[[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methylamino]butanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methylamino]butanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methylamino]butanoic acid is CC(O)[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)O.
What is the InChIKey of (2S)-3-hydroxy-2-[[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methylamino]butanoic acid?
The InChIKey is JUBGLICOZRKBCO-KNWYLTHMSA-N. The full InChI is InChI=1S/C10H19NO8/c1-4(13)6(9(16)17)11-3-10(18)8(15)7(14)5(2-12)19-10/h4-8,11-15,18H,2-3H2,1H3,(H,16,17)/t4?,5-,6+,7-,8+,10?/m1/s1.
What are the key properties of (2S)-3-hydroxy-2-[[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methylamino]butanoic acid?
(2S)-3-hydroxy-2-[[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methylamino]butanoic acid has a molecular weight of 281.26 g/mol, XLogP of -3.79, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methylamino]butanoic acid is sourced from PubChem (CID 131752246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).