sodium (2S)-5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoate

C20H20NNaO6 — CID 23698018

IUPACsodium (2S)-5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoate
SMILESO=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)[O-])OCc1ccccc1.[Na+]
InChIInChI=1S/C20H21NO6.Na/c22-18(26-13-15-7-3-1-4-8-15)12-11-17(19(23)24)21-20(25)27-14-16-9-5-2-6-10-16;/h1-10,17H,11-14H2,(H,21,25)(H,23,24);/q;+1/p-1/t17-;/m0./s1
InChIKeyBEUNWPQJMNHJDG-LMOVPXPDSA-M
MW393.37 g/mol
LogP-1.44
Rot. Bonds9

About sodium (2S)-5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoate

sodium (2S)-5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 23698018) has the molecular formula C20H20NNaO6 and a molecular weight of 393.37 g/mol. Its IUPAC name is sodium (2S)-5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namesodium (2S)-5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID23698018
Molecular FormulaC20H20NNaO6
Molecular Weight393.37 g/mol
Exact Mass393.12
IUPAC Namesodium (2S)-5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoate
SMILESO=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)[O-])OCc1ccccc1.[Na+]
InChIInChI=1S/C20H21NO6.Na/c22-18(26-13-15-7-3-1-4-8-15)12-11-17(19(23)24)21-20(25)27-14-16-9-5-2-6-10-16;/h1-10,17H,11-14H2,(H,21,25)(H,23,24);/q;+1/p-1/t17-;/m0./s1
InChIKeyBEUNWPQJMNHJDG-LMOVPXPDSA-M
XLogP-1.44
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 5-1.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium (2S)-5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of sodium (2S)-5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoate (CID 23698018) is sodium (2S)-5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for sodium (2S)-5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for sodium (2S)-5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoate is O=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)[O-])OCc1ccccc1.[Na+].
What is the InChIKey of sodium (2S)-5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is BEUNWPQJMNHJDG-LMOVPXPDSA-M. The full InChI is InChI=1S/C20H21NO6.Na/c22-18(26-13-15-7-3-1-4-8-15)12-11-17(19(23)24)21-20(25)27-14-16-9-5-2-6-10-16;/h1-10,17H,11-14H2,(H,21,25)(H,23,24);/q;+1/p-1/t17-;/m0./s1.
What are the key properties of sodium (2S)-5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoate?
sodium (2S)-5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 393.37 g/mol, XLogP of -1.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 23698018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).