(2S)-2-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxybutanedioic acid

C8H11NO9 — CID 71402106

IUPAC(2S)-2-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxybutanedioic acid
SMILESO=C(O)C[C@H](N[C@H](C(=O)O)C(O)C(=O)O)C(=O)O
InChIInChI=1S/C8H11NO9/c10-3(11)1-2(6(13)14)9-4(7(15)16)5(12)8(17)18/h2,4-5,9,12H,1H2,(H,10,11)(H,13,14)(H,15,16)(H,17,18)/t2-,4-,5?/m0/s1
InChIKeyXYBHHDIIOKAINY-VKVHHPIVSA-N
MW265.17 g/mol
LogP-2.60
Rot. Bonds8

About (2S)-2-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxybutanedioic acid

(2S)-2-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxybutanedioic acid (PubChem CID 71402106) has the molecular formula C8H11NO9 and a molecular weight of 265.17 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxybutanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxybutanedioic acid
PubChem CID71402106
Molecular FormulaC8H11NO9
Molecular Weight265.17 g/mol
Exact Mass265.04
IUPAC Name(2S)-2-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxybutanedioic acid
SMILESO=C(O)C[C@H](N[C@H](C(=O)O)C(O)C(=O)O)C(=O)O
InChIInChI=1S/C8H11NO9/c10-3(11)1-2(6(13)14)9-4(7(15)16)5(12)8(17)18/h2,4-5,9,12H,1H2,(H,10,11)(H,13,14)(H,15,16)(H,17,18)/t2-,4-,5?/m0/s1
InChIKeyXYBHHDIIOKAINY-VKVHHPIVSA-N
XLogP-2.60
TPSA181.46 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.17
LogP ≤ 5-2.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxybutanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxybutanedioic acid (CID 71402106) is (2S)-2-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxybutanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxybutanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxybutanedioic acid is O=C(O)C[C@H](N[C@H](C(=O)O)C(O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxybutanedioic acid?
The InChIKey is XYBHHDIIOKAINY-VKVHHPIVSA-N. The full InChI is InChI=1S/C8H11NO9/c10-3(11)1-2(6(13)14)9-4(7(15)16)5(12)8(17)18/h2,4-5,9,12H,1H2,(H,10,11)(H,13,14)(H,15,16)(H,17,18)/t2-,4-,5?/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxybutanedioic acid?
(2S)-2-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxybutanedioic acid has a molecular weight of 265.17 g/mol, XLogP of -2.60, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxybutanedioic acid is sourced from PubChem (CID 71402106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).