(2S)-2-[[(1S)-1,2-dicarboxylatoethyl]amino]butanedioate

C8H7NO8-4 — CID 56932188

IUPAC(2S)-2-[[(1S)-1,2-dicarboxylatoethyl]amino]butanedioate
SMILESO=C([O-])C[C@H](N[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C8H11NO8/c10-5(11)1-3(7(14)15)9-4(8(16)17)2-6(12)13/h3-4,9H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/p-4/t3-,4-/m0/s1
InChIKeyPQHYOGIRXOKOEJ-IMJSIDKUSA-J
MW245.14 g/mol
LogP-6.91
Rot. Bonds8

About (2S)-2-[[(1S)-1,2-dicarboxylatoethyl]amino]butanedioate

(2S)-2-[[(1S)-1,2-dicarboxylatoethyl]amino]butanedioate (PubChem CID 56932188) has the molecular formula C8H7NO8-4 and a molecular weight of 245.14 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1,2-dicarboxylatoethyl]amino]butanedioate.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1,2-dicarboxylatoethyl]amino]butanedioate
PubChem CID56932188
Molecular FormulaC8H7NO8-4
Molecular Weight245.14 g/mol
Exact Mass245.02
IUPAC Name(2S)-2-[[(1S)-1,2-dicarboxylatoethyl]amino]butanedioate
SMILESO=C([O-])C[C@H](N[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C8H11NO8/c10-5(11)1-3(7(14)15)9-4(8(16)17)2-6(12)13/h3-4,9H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/p-4/t3-,4-/m0/s1
InChIKeyPQHYOGIRXOKOEJ-IMJSIDKUSA-J
XLogP-6.91
TPSA172.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.14
LogP ≤ 5-6.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1,2-dicarboxylatoethyl]amino]butanedioate?
The IUPAC name of (2S)-2-[[(1S)-1,2-dicarboxylatoethyl]amino]butanedioate (CID 56932188) is (2S)-2-[[(1S)-1,2-dicarboxylatoethyl]amino]butanedioate.
What is the SMILES notation for (2S)-2-[[(1S)-1,2-dicarboxylatoethyl]amino]butanedioate?
The canonical SMILES for (2S)-2-[[(1S)-1,2-dicarboxylatoethyl]amino]butanedioate is O=C([O-])C[C@H](N[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-].
What is the InChIKey of (2S)-2-[[(1S)-1,2-dicarboxylatoethyl]amino]butanedioate?
The InChIKey is PQHYOGIRXOKOEJ-IMJSIDKUSA-J. The full InChI is InChI=1S/C8H11NO8/c10-5(11)1-3(7(14)15)9-4(8(16)17)2-6(12)13/h3-4,9H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/p-4/t3-,4-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1,2-dicarboxylatoethyl]amino]butanedioate?
(2S)-2-[[(1S)-1,2-dicarboxylatoethyl]amino]butanedioate has a molecular weight of 245.14 g/mol, XLogP of -6.91, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1,2-dicarboxylatoethyl]amino]butanedioate is sourced from PubChem (CID 56932188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).