lithium [[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate

C23H31LiN3O5P — CID 118731679

IUPAClithium [[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate
SMILESCC(C)C[C@H](NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)NCCc1ccccc1.[Li+]
InChIInChI=1S/C23H32N3O5P.Li/c1-18(2)15-21(22(27)24-14-13-19-9-5-3-6-10-19)26-32(29,30)17-25-23(28)31-16-20-11-7-4-8-12-20;/h3-12,18,21H,13-17H2,1-2H3,(H,24,27)(H,25,28)(H2,26,29,30);/q;+1/p-1/t21-;/m0./s1
InChIKeyOWUAZJJMGXKFDL-BOXHHOBZSA-M
MW467.43 g/mol
LogP-0.21
Rot. Bonds12

About lithium [[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate

lithium [[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate (PubChem CID 118731679) has the molecular formula C23H31LiN3O5P and a molecular weight of 467.43 g/mol. Its IUPAC name is lithium [[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate.

Molecular Properties

Compound Namelithium [[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate
PubChem CID118731679
Molecular FormulaC23H31LiN3O5P
Molecular Weight467.43 g/mol
Exact Mass467.22
IUPAC Namelithium [[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate
SMILESCC(C)C[C@H](NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)NCCc1ccccc1.[Li+]
InChIInChI=1S/C23H32N3O5P.Li/c1-18(2)15-21(22(27)24-14-13-19-9-5-3-6-10-19)26-32(29,30)17-25-23(28)31-16-20-11-7-4-8-12-20;/h3-12,18,21H,13-17H2,1-2H3,(H,24,27)(H,25,28)(H2,26,29,30);/q;+1/p-1/t21-;/m0./s1
InChIKeyOWUAZJJMGXKFDL-BOXHHOBZSA-M
XLogP-0.21
TPSA119.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.43
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze lithium [[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate with MolForge

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Related Compounds

lithium [[(2S)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate
CID 118731672
lithium [[(2S)-1-(3,3-dimethylbutylamino)-4-methyl-1-oxopentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate
CID 118731678
dilithium;2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]acetate
CID 71458968
dilithium;(2S)-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]propanoate
CID 71458969
dilithium;(2S)-4-methyl-2-[[(2S)-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]butanoyl]amino]pentanoate
CID 118731664
(2S)-4-methyl-2-[[(2S)-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]butanoyl]amino]pentanoate
CID 118987914
dilithium;(2S)-4,4-dimethyl-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]pentanoate
CID 118731689
(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]pentanoate
CID 175683412
(2S)-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]hexanoate
CID 175683415
dilithium;2-[[(2S)-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]propanoyl]amino]acetate
CID 118731700
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
(2S)-2-[[(2S)-3-amino-2-[[hydroxy(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 129318951

Frequently Asked Questions

What is the IUPAC name of lithium [[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate?
The IUPAC name of lithium [[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate (CID 118731679) is lithium [[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate.
What is the SMILES notation for lithium [[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate?
The canonical SMILES for lithium [[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate is CC(C)C[C@H](NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)NCCc1ccccc1.[Li+].
What is the InChIKey of lithium [[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate?
The InChIKey is OWUAZJJMGXKFDL-BOXHHOBZSA-M. The full InChI is InChI=1S/C23H32N3O5P.Li/c1-18(2)15-21(22(27)24-14-13-19-9-5-3-6-10-19)26-32(29,30)17-25-23(28)31-16-20-11-7-4-8-12-20;/h3-12,18,21H,13-17H2,1-2H3,(H,24,27)(H,25,28)(H2,26,29,30);/q;+1/p-1/t21-;/m0./s1.
What are the key properties of lithium [[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate?
lithium [[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate has a molecular weight of 467.43 g/mol, XLogP of -0.21, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium [[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate is sourced from PubChem (CID 118731679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).