(2S)-2-azaniumyl-5-[[(1S)-1-carboxylatoethyl]amino]-5-oxopentanoate

C8H13N2O5- — CID 7009568

IUPAC(2S)-2-azaniumyl-5-[[(1S)-1-carboxylatoethyl]amino]-5-oxopentanoate
SMILESC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/p-1/t4-,5-/m0/s1
InChIKeyWQXXXVRAFAKQJM-WHFBIAKZSA-M
MW217.20 g/mol
LogP-4.62
Rot. Bonds6

About (2S)-2-azaniumyl-5-[[(1S)-1-carboxylatoethyl]amino]-5-oxopentanoate

(2S)-2-azaniumyl-5-[[(1S)-1-carboxylatoethyl]amino]-5-oxopentanoate (PubChem CID 7009568) has the molecular formula C8H13N2O5- and a molecular weight of 217.20 g/mol. Its IUPAC name is (2S)-2-azaniumyl-5-[[(1S)-1-carboxylatoethyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-5-[[(1S)-1-carboxylatoethyl]amino]-5-oxopentanoate
PubChem CID7009568
Molecular FormulaC8H13N2O5-
Molecular Weight217.20 g/mol
Exact Mass217.08
IUPAC Name(2S)-2-azaniumyl-5-[[(1S)-1-carboxylatoethyl]amino]-5-oxopentanoate
SMILESC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/p-1/t4-,5-/m0/s1
InChIKeyWQXXXVRAFAKQJM-WHFBIAKZSA-M
XLogP-4.62
TPSA137.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.20
LogP ≤ 5-4.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-5-[[(1S)-1-carboxylatoethyl]amino]-5-oxopentanoate?
The IUPAC name of (2S)-2-azaniumyl-5-[[(1S)-1-carboxylatoethyl]amino]-5-oxopentanoate (CID 7009568) is (2S)-2-azaniumyl-5-[[(1S)-1-carboxylatoethyl]amino]-5-oxopentanoate.
What is the SMILES notation for (2S)-2-azaniumyl-5-[[(1S)-1-carboxylatoethyl]amino]-5-oxopentanoate?
The canonical SMILES for (2S)-2-azaniumyl-5-[[(1S)-1-carboxylatoethyl]amino]-5-oxopentanoate is C[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-5-[[(1S)-1-carboxylatoethyl]amino]-5-oxopentanoate?
The InChIKey is WQXXXVRAFAKQJM-WHFBIAKZSA-M. The full InChI is InChI=1S/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/p-1/t4-,5-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-5-[[(1S)-1-carboxylatoethyl]amino]-5-oxopentanoate?
(2S)-2-azaniumyl-5-[[(1S)-1-carboxylatoethyl]amino]-5-oxopentanoate has a molecular weight of 217.20 g/mol, XLogP of -4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-5-[[(1S)-1-carboxylatoethyl]amino]-5-oxopentanoate is sourced from PubChem (CID 7009568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).