(4S)-4-[(2-azaniumylacetyl)amino]-5-[[(1S)-1-carboxylato-2-cyanoethyl]amino]-5-oxopentanoate

C11H15N4O6- — CID 7020058

IUPAC(4S)-4-[(2-azaniumylacetyl)amino]-5-[[(1S)-1-carboxylato-2-cyanoethyl]amino]-5-oxopentanoate
SMILESN#CC[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)C[NH3+])C(=O)[O-]
InChIInChI=1S/C11H16N4O6/c12-4-3-7(11(20)21)15-10(19)6(1-2-9(17)18)14-8(16)5-13/h6-7H,1-3,5,13H2,(H,14,16)(H,15,19)(H,17,18)(H,20,21)/p-1/t6-,7-/m0/s1
InChIKeyHFTOYZJDQMYPJK-BQBZGAKWSA-M
MW299.26 g/mol
LogP-5.61
Rot. Bonds9

About (4S)-4-[(2-azaniumylacetyl)amino]-5-[[(1S)-1-carboxylato-2-cyanoethyl]amino]-5-oxopentanoate

(4S)-4-[(2-azaniumylacetyl)amino]-5-[[(1S)-1-carboxylato-2-cyanoethyl]amino]-5-oxopentanoate (PubChem CID 7020058) has the molecular formula C11H15N4O6- and a molecular weight of 299.26 g/mol. Its IUPAC name is (4S)-4-[(2-azaniumylacetyl)amino]-5-[[(1S)-1-carboxylato-2-cyanoethyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Name(4S)-4-[(2-azaniumylacetyl)amino]-5-[[(1S)-1-carboxylato-2-cyanoethyl]amino]-5-oxopentanoate
PubChem CID7020058
Molecular FormulaC11H15N4O6-
Molecular Weight299.26 g/mol
Exact Mass299.10
IUPAC Name(4S)-4-[(2-azaniumylacetyl)amino]-5-[[(1S)-1-carboxylato-2-cyanoethyl]amino]-5-oxopentanoate
SMILESN#CC[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)C[NH3+])C(=O)[O-]
InChIInChI=1S/C11H16N4O6/c12-4-3-7(11(20)21)15-10(19)6(1-2-9(17)18)14-8(16)5-13/h6-7H,1-3,5,13H2,(H,14,16)(H,15,19)(H,17,18)(H,20,21)/p-1/t6-,7-/m0/s1
InChIKeyHFTOYZJDQMYPJK-BQBZGAKWSA-M
XLogP-5.61
TPSA189.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 5-5.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4S)-4-[(2-azaniumylacetyl)amino]-5-[[(1S)-1-carboxylato-2-cyanoethyl]amino]-5-oxopentanoate with MolForge

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Related Compounds

2-[[(2S)-5-amino-2-[(2-azaniumylacetyl)amino]-5-oxopentanoyl]amino]acetate
CID 7020054
3-[[(2S)-4-carboxylato-1-[[(1S)-1,3-dicarboxylatopropyl]amino]-1-oxobutan-2-yl]carbamoyl]-3-hydroxypentanedioate
CID 155802543
disodium;(2S)-2-(3-sulfanylpropanoylamino)pentanedioate
CID 86593470
tetralithium;(2S)-2-[[2-[[(1S)-1,3-dicarboxylatopropyl]amino]-2-oxoacetyl]amino]pentanedioate
CID 162517555
(2S)-2-[[(2S)-2-[(2-azaniumylacetyl)amino]-3-hydroxypropanoyl]amino]propanoate
CID 6992442
disodium;(2S)-2-(hydroxyamino)pentanedioate
CID 87933106
disodium;2-acetamidopentanedioate
CID 18539436
zinc (2S)-2-(carbamoylamino)pentanedioate
CID 175394718
(2S)-3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7019872
(2S)-5-[[(2S)-6-azaniumyl-1-[[(1R)-1-carboxylatoethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]-5-oxopentanoate
CID 134820170
(2S)-2-[[2-[[(2S)-2-amino-3-carboxylatopropanoyl]amino]acetyl]amino]pentanedioate
CID 119058130
2-[(2-phenylacetyl)amino]pentanedioate
CID 19350015

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2-azaniumylacetyl)amino]-5-[[(1S)-1-carboxylato-2-cyanoethyl]amino]-5-oxopentanoate?
The IUPAC name of (4S)-4-[(2-azaniumylacetyl)amino]-5-[[(1S)-1-carboxylato-2-cyanoethyl]amino]-5-oxopentanoate (CID 7020058) is (4S)-4-[(2-azaniumylacetyl)amino]-5-[[(1S)-1-carboxylato-2-cyanoethyl]amino]-5-oxopentanoate.
What is the SMILES notation for (4S)-4-[(2-azaniumylacetyl)amino]-5-[[(1S)-1-carboxylato-2-cyanoethyl]amino]-5-oxopentanoate?
The canonical SMILES for (4S)-4-[(2-azaniumylacetyl)amino]-5-[[(1S)-1-carboxylato-2-cyanoethyl]amino]-5-oxopentanoate is N#CC[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)C[NH3+])C(=O)[O-].
What is the InChIKey of (4S)-4-[(2-azaniumylacetyl)amino]-5-[[(1S)-1-carboxylato-2-cyanoethyl]amino]-5-oxopentanoate?
The InChIKey is HFTOYZJDQMYPJK-BQBZGAKWSA-M. The full InChI is InChI=1S/C11H16N4O6/c12-4-3-7(11(20)21)15-10(19)6(1-2-9(17)18)14-8(16)5-13/h6-7H,1-3,5,13H2,(H,14,16)(H,15,19)(H,17,18)(H,20,21)/p-1/t6-,7-/m0/s1.
What are the key properties of (4S)-4-[(2-azaniumylacetyl)amino]-5-[[(1S)-1-carboxylato-2-cyanoethyl]amino]-5-oxopentanoate?
(4S)-4-[(2-azaniumylacetyl)amino]-5-[[(1S)-1-carboxylato-2-cyanoethyl]amino]-5-oxopentanoate has a molecular weight of 299.26 g/mol, XLogP of -5.61, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2-azaniumylacetyl)amino]-5-[[(1S)-1-carboxylato-2-cyanoethyl]amino]-5-oxopentanoate is sourced from PubChem (CID 7020058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).