(2S)-2-azaniumyl-5-[[2-(carboxylatomethylamino)-2-oxoethyl]amino]-5-oxopentanoate

C9H14N3O6- — CID 6992508

IUPAC(2S)-2-azaniumyl-5-[[2-(carboxylatomethylamino)-2-oxoethyl]amino]-5-oxopentanoate
SMILES[NH3+][C@@H](CCC(=O)NCC(=O)NCC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C9H15N3O6/c10-5(9(17)18)1-2-6(13)11-3-7(14)12-4-8(15)16/h5H,1-4,10H2,(H,11,13)(H,12,14)(H,15,16)(H,17,18)/p-1/t5-/m0/s1
InChIKeyRWAZIEYJAWTKLB-YFKPBYRVSA-M
MW260.23 g/mol
LogP-5.89
Rot. Bonds8

About (2S)-2-azaniumyl-5-[[2-(carboxylatomethylamino)-2-oxoethyl]amino]-5-oxopentanoate

(2S)-2-azaniumyl-5-[[2-(carboxylatomethylamino)-2-oxoethyl]amino]-5-oxopentanoate (PubChem CID 6992508) has the molecular formula C9H14N3O6- and a molecular weight of 260.23 g/mol. Its IUPAC name is (2S)-2-azaniumyl-5-[[2-(carboxylatomethylamino)-2-oxoethyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-5-[[2-(carboxylatomethylamino)-2-oxoethyl]amino]-5-oxopentanoate
PubChem CID6992508
Molecular FormulaC9H14N3O6-
Molecular Weight260.23 g/mol
Exact Mass260.09
IUPAC Name(2S)-2-azaniumyl-5-[[2-(carboxylatomethylamino)-2-oxoethyl]amino]-5-oxopentanoate
SMILES[NH3+][C@@H](CCC(=O)NCC(=O)NCC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C9H15N3O6/c10-5(9(17)18)1-2-6(13)11-3-7(14)12-4-8(15)16/h5H,1-4,10H2,(H,11,13)(H,12,14)(H,15,16)(H,17,18)/p-1/t5-/m0/s1
InChIKeyRWAZIEYJAWTKLB-YFKPBYRVSA-M
XLogP-5.89
TPSA166.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.23
LogP ≤ 5-5.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-azaniumyl-5-[[2-(carboxylatomethylamino)-2-oxoethyl]amino]-5-oxopentanoate with MolForge

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Related Compounds

(2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate
CID 7048684
2-[[2-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]acetyl]amino]acetate
CID 139198513
2-[[2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate
CID 7019094
2-azaniumyl-5-hydroxy-5-oxopentanoate
CID 57397101
(2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(4-hydroxy-2-methylbutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 134820169
2-azaniumylpentanedioate;2-oxopentanedioate
CID 158602058
(2S)-2-azaniumyl-5-methoxy-5-oxopentanoate
CID 6998933
(2S)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-4-methylpentanoate
CID 7009565
(2S,3S)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-methylpentanoate
CID 122198223
zinc bis(2-(butanoylamino)acetate)
CID 157281731
(2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(2-hydroxy-2-phenylacetyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 134820563
oxygen(2-);2-[[2-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate;technetium-99
CID 76963456

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-5-[[2-(carboxylatomethylamino)-2-oxoethyl]amino]-5-oxopentanoate?
The IUPAC name of (2S)-2-azaniumyl-5-[[2-(carboxylatomethylamino)-2-oxoethyl]amino]-5-oxopentanoate (CID 6992508) is (2S)-2-azaniumyl-5-[[2-(carboxylatomethylamino)-2-oxoethyl]amino]-5-oxopentanoate.
What is the SMILES notation for (2S)-2-azaniumyl-5-[[2-(carboxylatomethylamino)-2-oxoethyl]amino]-5-oxopentanoate?
The canonical SMILES for (2S)-2-azaniumyl-5-[[2-(carboxylatomethylamino)-2-oxoethyl]amino]-5-oxopentanoate is [NH3+][C@@H](CCC(=O)NCC(=O)NCC(=O)[O-])C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-5-[[2-(carboxylatomethylamino)-2-oxoethyl]amino]-5-oxopentanoate?
The InChIKey is RWAZIEYJAWTKLB-YFKPBYRVSA-M. The full InChI is InChI=1S/C9H15N3O6/c10-5(9(17)18)1-2-6(13)11-3-7(14)12-4-8(15)16/h5H,1-4,10H2,(H,11,13)(H,12,14)(H,15,16)(H,17,18)/p-1/t5-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-5-[[2-(carboxylatomethylamino)-2-oxoethyl]amino]-5-oxopentanoate?
(2S)-2-azaniumyl-5-[[2-(carboxylatomethylamino)-2-oxoethyl]amino]-5-oxopentanoate has a molecular weight of 260.23 g/mol, XLogP of -5.89, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-5-[[2-(carboxylatomethylamino)-2-oxoethyl]amino]-5-oxopentanoate is sourced from PubChem (CID 6992508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).