(2S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]butanedioic acid

C9H15NO8 — CID 42597871

IUPAC(2S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]butanedioic acid
SMILESO=C(O)C[C@H](N[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O)C(=O)O
InChIInChI=1S/C9H15NO8/c11-2-4-6(14)7(15)8(18-4)10-3(9(16)17)1-5(12)13/h3-4,6-8,10-11,14-15H,1-2H2,(H,12,13)(H,16,17)/t3-,4-,6-,7+,8-/m0/s1
InChIKeyKYGVTJVVBFPNNY-RXEAZXKLSA-N
MW265.22 g/mol
LogP-3.06
Rot. Bonds6

About (2S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]butanedioic acid

(2S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]butanedioic acid (PubChem CID 42597871) has the molecular formula C9H15NO8 and a molecular weight of 265.22 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]butanedioic acid
PubChem CID42597871
Molecular FormulaC9H15NO8
Molecular Weight265.22 g/mol
Exact Mass265.08
IUPAC Name(2S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]butanedioic acid
SMILESO=C(O)C[C@H](N[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O)C(=O)O
InChIInChI=1S/C9H15NO8/c11-2-4-6(14)7(15)8(18-4)10-3(9(16)17)1-5(12)13/h3-4,6-8,10-11,14-15H,1-2H2,(H,12,13)(H,16,17)/t3-,4-,6-,7+,8-/m0/s1
InChIKeyKYGVTJVVBFPNNY-RXEAZXKLSA-N
XLogP-3.06
TPSA156.55 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.22
LogP ≤ 5-3.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]butanedioic acid (CID 42597871) is (2S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]butanedioic acid is O=C(O)C[C@H](N[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]butanedioic acid?
The InChIKey is KYGVTJVVBFPNNY-RXEAZXKLSA-N. The full InChI is InChI=1S/C9H15NO8/c11-2-4-6(14)7(15)8(18-4)10-3(9(16)17)1-5(12)13/h3-4,6-8,10-11,14-15H,1-2H2,(H,12,13)(H,16,17)/t3-,4-,6-,7+,8-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]butanedioic acid?
(2S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]butanedioic acid has a molecular weight of 265.22 g/mol, XLogP of -3.06, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]butanedioic acid is sourced from PubChem (CID 42597871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).