(2S)-2-[(2-azaniumylacetyl)amino]butanedioate

C6H9N2O5- — CID 6994636

IUPAC(2S)-2-[(2-azaniumylacetyl)amino]butanedioate
SMILES[NH3+]CC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C6H10N2O5/c7-2-4(9)8-3(6(12)13)1-5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13)/p-1/t3-/m0/s1
InChIKeySCCPDJAQCXWPTF-VKHMYHEASA-M
MW189.15 g/mol
LogP-5.40
Rot. Bonds5

About (2S)-2-[(2-azaniumylacetyl)amino]butanedioate

(2S)-2-[(2-azaniumylacetyl)amino]butanedioate (PubChem CID 6994636) has the molecular formula C6H9N2O5- and a molecular weight of 189.15 g/mol. Its IUPAC name is (2S)-2-[(2-azaniumylacetyl)amino]butanedioate.

Molecular Properties

Compound Name(2S)-2-[(2-azaniumylacetyl)amino]butanedioate
PubChem CID6994636
Molecular FormulaC6H9N2O5-
Molecular Weight189.15 g/mol
Exact Mass189.05
IUPAC Name(2S)-2-[(2-azaniumylacetyl)amino]butanedioate
SMILES[NH3+]CC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C6H10N2O5/c7-2-4(9)8-3(6(12)13)1-5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13)/p-1/t3-/m0/s1
InChIKeySCCPDJAQCXWPTF-VKHMYHEASA-M
XLogP-5.40
TPSA137.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.15
LogP ≤ 5-5.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-azaniumylacetyl)amino]butanedioate?
The IUPAC name of (2S)-2-[(2-azaniumylacetyl)amino]butanedioate (CID 6994636) is (2S)-2-[(2-azaniumylacetyl)amino]butanedioate.
What is the SMILES notation for (2S)-2-[(2-azaniumylacetyl)amino]butanedioate?
The canonical SMILES for (2S)-2-[(2-azaniumylacetyl)amino]butanedioate is [NH3+]CC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-].
What is the InChIKey of (2S)-2-[(2-azaniumylacetyl)amino]butanedioate?
The InChIKey is SCCPDJAQCXWPTF-VKHMYHEASA-M. The full InChI is InChI=1S/C6H10N2O5/c7-2-4(9)8-3(6(12)13)1-5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13)/p-1/t3-/m0/s1.
What are the key properties of (2S)-2-[(2-azaniumylacetyl)amino]butanedioate?
(2S)-2-[(2-azaniumylacetyl)amino]butanedioate has a molecular weight of 189.15 g/mol, XLogP of -5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-azaniumylacetyl)amino]butanedioate is sourced from PubChem (CID 6994636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).