sodium (2S)-5-amino-5-oxo-2-[(2-phenylacetyl)amino]pentanoate

C13H15N2NaO4 — CID 23663405

IUPACsodium (2S)-5-amino-5-oxo-2-[(2-phenylacetyl)amino]pentanoate
SMILESNC(=O)CC[C@H](NC(=O)Cc1ccccc1)C(=O)[O-].[Na+]
InChIInChI=1S/C13H16N2O4.Na/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9;/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19);/q;+1/p-1/t10-;/m0./s1
InChIKeyJABIYIZXMBIFLT-PPHPATTJSA-M
MW286.26 g/mol
LogP-4.27
Rot. Bonds7

About sodium (2S)-5-amino-5-oxo-2-[(2-phenylacetyl)amino]pentanoate

sodium (2S)-5-amino-5-oxo-2-[(2-phenylacetyl)amino]pentanoate (PubChem CID 23663405) has the molecular formula C13H15N2NaO4 and a molecular weight of 286.26 g/mol. Its IUPAC name is sodium (2S)-5-amino-5-oxo-2-[(2-phenylacetyl)amino]pentanoate.

Molecular Properties

Compound Namesodium (2S)-5-amino-5-oxo-2-[(2-phenylacetyl)amino]pentanoate
PubChem CID23663405
Molecular FormulaC13H15N2NaO4
Molecular Weight286.26 g/mol
Exact Mass286.09
IUPAC Namesodium (2S)-5-amino-5-oxo-2-[(2-phenylacetyl)amino]pentanoate
SMILESNC(=O)CC[C@H](NC(=O)Cc1ccccc1)C(=O)[O-].[Na+]
InChIInChI=1S/C13H16N2O4.Na/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9;/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19);/q;+1/p-1/t10-;/m0./s1
InChIKeyJABIYIZXMBIFLT-PPHPATTJSA-M
XLogP-4.27
TPSA112.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 5-4.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium (2S)-5-amino-5-oxo-2-[(2-phenylacetyl)amino]pentanoate?
The IUPAC name of sodium (2S)-5-amino-5-oxo-2-[(2-phenylacetyl)amino]pentanoate (CID 23663405) is sodium (2S)-5-amino-5-oxo-2-[(2-phenylacetyl)amino]pentanoate.
What is the SMILES notation for sodium (2S)-5-amino-5-oxo-2-[(2-phenylacetyl)amino]pentanoate?
The canonical SMILES for sodium (2S)-5-amino-5-oxo-2-[(2-phenylacetyl)amino]pentanoate is NC(=O)CC[C@H](NC(=O)Cc1ccccc1)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S)-5-amino-5-oxo-2-[(2-phenylacetyl)amino]pentanoate?
The InChIKey is JABIYIZXMBIFLT-PPHPATTJSA-M. The full InChI is InChI=1S/C13H16N2O4.Na/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9;/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19);/q;+1/p-1/t10-;/m0./s1.
What are the key properties of sodium (2S)-5-amino-5-oxo-2-[(2-phenylacetyl)amino]pentanoate?
sodium (2S)-5-amino-5-oxo-2-[(2-phenylacetyl)amino]pentanoate has a molecular weight of 286.26 g/mol, XLogP of -4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-5-amino-5-oxo-2-[(2-phenylacetyl)amino]pentanoate is sourced from PubChem (CID 23663405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).