(2S)-2-[[(1R,2S,3R,4R)-1-(furan-2-yl)-2,3,4,5-tetrahydroxypentyl]amino]butanoic acid

C13H21NO7 — CID 59083594

IUPAC(2S)-2-[[(1R,2S,3R,4R)-1-(furan-2-yl)-2,3,4,5-tetrahydroxypentyl]amino]butanoic acid
SMILESCC[C@H](N[C@@H](c1ccco1)[C@H](O)[C@@H](O)[C@H](O)CO)C(=O)O
InChIInChI=1S/C13H21NO7/c1-2-7(13(19)20)14-10(9-4-3-5-21-9)12(18)11(17)8(16)6-15/h3-5,7-8,10-12,14-18H,2,6H2,1H3,(H,19,20)/t7-,8+,10-,11-,12-/m0/s1
InChIKeyVOSJINWZINENGT-JEPNRXRBSA-N
MW303.31 g/mol
LogP-1.15
Rot. Bonds9

About (2S)-2-[[(1R,2S,3R,4R)-1-(furan-2-yl)-2,3,4,5-tetrahydroxypentyl]amino]butanoic acid

(2S)-2-[[(1R,2S,3R,4R)-1-(furan-2-yl)-2,3,4,5-tetrahydroxypentyl]amino]butanoic acid (PubChem CID 59083594) has the molecular formula C13H21NO7 and a molecular weight of 303.31 g/mol. Its IUPAC name is (2S)-2-[[(1R,2S,3R,4R)-1-(furan-2-yl)-2,3,4,5-tetrahydroxypentyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1R,2S,3R,4R)-1-(furan-2-yl)-2,3,4,5-tetrahydroxypentyl]amino]butanoic acid
PubChem CID59083594
Molecular FormulaC13H21NO7
Molecular Weight303.31 g/mol
Exact Mass303.13
IUPAC Name(2S)-2-[[(1R,2S,3R,4R)-1-(furan-2-yl)-2,3,4,5-tetrahydroxypentyl]amino]butanoic acid
SMILESCC[C@H](N[C@@H](c1ccco1)[C@H](O)[C@@H](O)[C@H](O)CO)C(=O)O
InChIInChI=1S/C13H21NO7/c1-2-7(13(19)20)14-10(9-4-3-5-21-9)12(18)11(17)8(16)6-15/h3-5,7-8,10-12,14-18H,2,6H2,1H3,(H,19,20)/t7-,8+,10-,11-,12-/m0/s1
InChIKeyVOSJINWZINENGT-JEPNRXRBSA-N
XLogP-1.15
TPSA143.39 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.31
LogP ≤ 5-1.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R,2S,3R,4R)-1-(furan-2-yl)-2,3,4,5-tetrahydroxypentyl]amino]butanoic acid?
The IUPAC name of (2S)-2-[[(1R,2S,3R,4R)-1-(furan-2-yl)-2,3,4,5-tetrahydroxypentyl]amino]butanoic acid (CID 59083594) is (2S)-2-[[(1R,2S,3R,4R)-1-(furan-2-yl)-2,3,4,5-tetrahydroxypentyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[[(1R,2S,3R,4R)-1-(furan-2-yl)-2,3,4,5-tetrahydroxypentyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[[(1R,2S,3R,4R)-1-(furan-2-yl)-2,3,4,5-tetrahydroxypentyl]amino]butanoic acid is CC[C@H](N[C@@H](c1ccco1)[C@H](O)[C@@H](O)[C@H](O)CO)C(=O)O.
What is the InChIKey of (2S)-2-[[(1R,2S,3R,4R)-1-(furan-2-yl)-2,3,4,5-tetrahydroxypentyl]amino]butanoic acid?
The InChIKey is VOSJINWZINENGT-JEPNRXRBSA-N. The full InChI is InChI=1S/C13H21NO7/c1-2-7(13(19)20)14-10(9-4-3-5-21-9)12(18)11(17)8(16)6-15/h3-5,7-8,10-12,14-18H,2,6H2,1H3,(H,19,20)/t7-,8+,10-,11-,12-/m0/s1.
What are the key properties of (2S)-2-[[(1R,2S,3R,4R)-1-(furan-2-yl)-2,3,4,5-tetrahydroxypentyl]amino]butanoic acid?
(2S)-2-[[(1R,2S,3R,4R)-1-(furan-2-yl)-2,3,4,5-tetrahydroxypentyl]amino]butanoic acid has a molecular weight of 303.31 g/mol, XLogP of -1.15, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R,2S,3R,4R)-1-(furan-2-yl)-2,3,4,5-tetrahydroxypentyl]amino]butanoic acid is sourced from PubChem (CID 59083594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).