sodium;hydride;(2-phenylacetyl) (2S)-2,5-diamino-5-oxopentanoate

C13H17N2NaO4 — CID 173096574

IUPACsodium;hydride;(2-phenylacetyl) (2S)-2,5-diamino-5-oxopentanoate
SMILESNC(=O)CC[C@H](N)C(=O)OC(=O)Cc1ccccc1.[H-].[Na+]
InChIInChI=1S/C13H16N2O4.Na.H/c14-10(6-7-11(15)16)13(18)19-12(17)8-9-4-2-1-3-5-9;;/h1-5,10H,6-8,14H2,(H2,15,16);;/q;+1;-1/t10-;;/m0../s1
InChIKeyOOIJUECLRUTBRS-XRIOVQLTSA-N
MW288.28 g/mol
LogP-2.99
Rot. Bonds6

About sodium;hydride;(2-phenylacetyl) (2S)-2,5-diamino-5-oxopentanoate

sodium;hydride;(2-phenylacetyl) (2S)-2,5-diamino-5-oxopentanoate (PubChem CID 173096574) has the molecular formula C13H17N2NaO4 and a molecular weight of 288.28 g/mol. Its IUPAC name is sodium;hydride;(2-phenylacetyl) (2S)-2,5-diamino-5-oxopentanoate.

Molecular Properties

Compound Namesodium;hydride;(2-phenylacetyl) (2S)-2,5-diamino-5-oxopentanoate
PubChem CID173096574
Molecular FormulaC13H17N2NaO4
Molecular Weight288.28 g/mol
Exact Mass288.11
IUPAC Namesodium;hydride;(2-phenylacetyl) (2S)-2,5-diamino-5-oxopentanoate
SMILESNC(=O)CC[C@H](N)C(=O)OC(=O)Cc1ccccc1.[H-].[Na+]
InChIInChI=1S/C13H16N2O4.Na.H/c14-10(6-7-11(15)16)13(18)19-12(17)8-9-4-2-1-3-5-9;;/h1-5,10H,6-8,14H2,(H2,15,16);;/q;+1;-1/t10-;;/m0../s1
InChIKeyOOIJUECLRUTBRS-XRIOVQLTSA-N
XLogP-2.99
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 5-2.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-amino-3-phenylpropanoyl] 4,4-diaminobutanoate
CID 57240480
benzyl (4S)-4-amino-6-methyl-5-oxoheptanoate
CID 126547548
(2-phenylacetyl) (2R)-2-amino-3-tritylsulfanylpropanoate
CID 56614370
(4-amino-4-oxobut-1-en-2-yl) 2-phenylacetate
CID 175301597
disodium;(2S)-2-amino-5-[(4S)-4-amino-5-[(4S)-4-amino-4-carboxybutanoyl]oxy-5-oxopentanoyl]oxy-5-oxopentanoic acid;hydride
CID 173377229
(4S)-4-amino-5-phenylpentanamide;hydrochloride
CID 137464473
3-phenylpropanoyl (2S)-2-amino-3-phenylpropanoate
CID 90751504
(4S)-4-amino-5-oxo-5-phenylmethoxypentanoic acid
CID 7009632
(4S)-4-amino-5-phenylmethoxypentanamide
CID 90463454
1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate
CID 56777388
(2-phenylacetyl) propanoate
CID 91029268
(2-phenylacetyl) butanoate
CID 54432060

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;(2-phenylacetyl) (2S)-2,5-diamino-5-oxopentanoate?
The IUPAC name of sodium;hydride;(2-phenylacetyl) (2S)-2,5-diamino-5-oxopentanoate (CID 173096574) is sodium;hydride;(2-phenylacetyl) (2S)-2,5-diamino-5-oxopentanoate.
What is the SMILES notation for sodium;hydride;(2-phenylacetyl) (2S)-2,5-diamino-5-oxopentanoate?
The canonical SMILES for sodium;hydride;(2-phenylacetyl) (2S)-2,5-diamino-5-oxopentanoate is NC(=O)CC[C@H](N)C(=O)OC(=O)Cc1ccccc1.[H-].[Na+].
What is the InChIKey of sodium;hydride;(2-phenylacetyl) (2S)-2,5-diamino-5-oxopentanoate?
The InChIKey is OOIJUECLRUTBRS-XRIOVQLTSA-N. The full InChI is InChI=1S/C13H16N2O4.Na.H/c14-10(6-7-11(15)16)13(18)19-12(17)8-9-4-2-1-3-5-9;;/h1-5,10H,6-8,14H2,(H2,15,16);;/q;+1;-1/t10-;;/m0../s1.
What are the key properties of sodium;hydride;(2-phenylacetyl) (2S)-2,5-diamino-5-oxopentanoate?
sodium;hydride;(2-phenylacetyl) (2S)-2,5-diamino-5-oxopentanoate has a molecular weight of 288.28 g/mol, XLogP of -2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;(2-phenylacetyl) (2S)-2,5-diamino-5-oxopentanoate is sourced from PubChem (CID 173096574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).