2-[(2S)-2-amino-3-carboxypropanoyl]oxybutanedioic acid

C8H11NO8 — CID 54146485

IUPAC2-[(2S)-2-amino-3-carboxypropanoyl]oxybutanedioic acid
SMILESN[C@@H](CC(=O)O)C(=O)OC(CC(=O)O)C(=O)O
InChIInChI=1S/C8H11NO8/c9-3(1-5(10)11)8(16)17-4(7(14)15)2-6(12)13/h3-4H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)/t3-,4?/m0/s1
InChIKeyOESVYSFFIRLOIJ-WUCPZUCCSA-N
MW249.17 g/mol
LogP-1.74
Rot. Bonds7

About 2-[(2S)-2-amino-3-carboxypropanoyl]oxybutanedioic acid

2-[(2S)-2-amino-3-carboxypropanoyl]oxybutanedioic acid (PubChem CID 54146485) has the molecular formula C8H11NO8 and a molecular weight of 249.17 g/mol. Its IUPAC name is 2-[(2S)-2-amino-3-carboxypropanoyl]oxybutanedioic acid.

Molecular Properties

Compound Name2-[(2S)-2-amino-3-carboxypropanoyl]oxybutanedioic acid
PubChem CID54146485
Molecular FormulaC8H11NO8
Molecular Weight249.17 g/mol
Exact Mass249.05
IUPAC Name2-[(2S)-2-amino-3-carboxypropanoyl]oxybutanedioic acid
SMILESN[C@@H](CC(=O)O)C(=O)OC(CC(=O)O)C(=O)O
InChIInChI=1S/C8H11NO8/c9-3(1-5(10)11)8(16)17-4(7(14)15)2-6(12)13/h3-4H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)/t3-,4?/m0/s1
InChIKeyOESVYSFFIRLOIJ-WUCPZUCCSA-N
XLogP-1.74
TPSA164.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.17
LogP ≤ 5-1.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-3-carboxypropanoyl]oxybutanedioic acid?
The IUPAC name of 2-[(2S)-2-amino-3-carboxypropanoyl]oxybutanedioic acid (CID 54146485) is 2-[(2S)-2-amino-3-carboxypropanoyl]oxybutanedioic acid.
What is the SMILES notation for 2-[(2S)-2-amino-3-carboxypropanoyl]oxybutanedioic acid?
The canonical SMILES for 2-[(2S)-2-amino-3-carboxypropanoyl]oxybutanedioic acid is N[C@@H](CC(=O)O)C(=O)OC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[(2S)-2-amino-3-carboxypropanoyl]oxybutanedioic acid?
The InChIKey is OESVYSFFIRLOIJ-WUCPZUCCSA-N. The full InChI is InChI=1S/C8H11NO8/c9-3(1-5(10)11)8(16)17-4(7(14)15)2-6(12)13/h3-4H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)/t3-,4?/m0/s1.
What are the key properties of 2-[(2S)-2-amino-3-carboxypropanoyl]oxybutanedioic acid?
2-[(2S)-2-amino-3-carboxypropanoyl]oxybutanedioic acid has a molecular weight of 249.17 g/mol, XLogP of -1.74, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-3-carboxypropanoyl]oxybutanedioic acid is sourced from PubChem (CID 54146485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).