(2S)-2-(carboxymethylamino)butanedioic acid

C6H9NO6 — CID 11805539

IUPAC(2S)-2-(carboxymethylamino)butanedioic acid
SMILESO=C(O)CN[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C6H9NO6/c8-4(9)1-3(6(12)13)7-2-5(10)11/h3,7H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1
InChIKeyBTLHODXEDLCLAD-VKHMYHEASA-N
MW191.14 g/mol
LogP-1.41
Rot. Bonds6

About (2S)-2-(carboxymethylamino)butanedioic acid

(2S)-2-(carboxymethylamino)butanedioic acid (PubChem CID 11805539) has the molecular formula C6H9NO6 and a molecular weight of 191.14 g/mol. Its IUPAC name is (2S)-2-(carboxymethylamino)butanedioic acid.

Molecular Properties

Compound Name(2S)-2-(carboxymethylamino)butanedioic acid
PubChem CID11805539
Molecular FormulaC6H9NO6
Molecular Weight191.14 g/mol
Exact Mass191.04
IUPAC Name(2S)-2-(carboxymethylamino)butanedioic acid
SMILESO=C(O)CN[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C6H9NO6/c8-4(9)1-3(6(12)13)7-2-5(10)11/h3,7H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1
InChIKeyBTLHODXEDLCLAD-VKHMYHEASA-N
XLogP-1.41
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.14
LogP ≤ 5-1.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(carboxymethylamino)butanedioic acid?
The IUPAC name of (2S)-2-(carboxymethylamino)butanedioic acid (CID 11805539) is (2S)-2-(carboxymethylamino)butanedioic acid.
What is the SMILES notation for (2S)-2-(carboxymethylamino)butanedioic acid?
The canonical SMILES for (2S)-2-(carboxymethylamino)butanedioic acid is O=C(O)CN[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(carboxymethylamino)butanedioic acid?
The InChIKey is BTLHODXEDLCLAD-VKHMYHEASA-N. The full InChI is InChI=1S/C6H9NO6/c8-4(9)1-3(6(12)13)7-2-5(10)11/h3,7H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1.
What are the key properties of (2S)-2-(carboxymethylamino)butanedioic acid?
(2S)-2-(carboxymethylamino)butanedioic acid has a molecular weight of 191.14 g/mol, XLogP of -1.41, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(carboxymethylamino)butanedioic acid is sourced from PubChem (CID 11805539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).