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

C7H11N2O5- — CID 6995001

IUPAC(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]butanedioate
SMILESC[C@H]([NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C7H12N2O5/c1-3(8)6(12)9-4(7(13)14)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14)/p-1/t3-,4-/m0/s1
InChIKeyXAEWTDMGFGHWFK-IMJSIDKUSA-M
MW203.17 g/mol
LogP-5.01
Rot. Bonds5

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

(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]butanedioate (PubChem CID 6995001) has the molecular formula C7H11N2O5- and a molecular weight of 203.17 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]butanedioate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]butanedioate
PubChem CID6995001
Molecular FormulaC7H11N2O5-
Molecular Weight203.17 g/mol
Exact Mass203.07
IUPAC Name(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]butanedioate
SMILESC[C@H]([NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C7H12N2O5/c1-3(8)6(12)9-4(7(13)14)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14)/p-1/t3-,4-/m0/s1
InChIKeyXAEWTDMGFGHWFK-IMJSIDKUSA-M
XLogP-5.01
TPSA137.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.17
LogP ≤ 5-5.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]butanedioate?
The IUPAC name of (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]butanedioate (CID 6995001) is (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]butanedioate.
What is the SMILES notation for (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]butanedioate?
The canonical SMILES for (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]butanedioate is C[C@H]([NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]butanedioate?
The InChIKey is XAEWTDMGFGHWFK-IMJSIDKUSA-M. The full InChI is InChI=1S/C7H12N2O5/c1-3(8)6(12)9-4(7(13)14)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14)/p-1/t3-,4-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]butanedioate?
(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]butanedioate has a molecular weight of 203.17 g/mol, XLogP of -5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]butanedioate is sourced from PubChem (CID 6995001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).