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

C20H33LiN3O5P — CID 118731672

IUPAClithium [[(2S)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate
SMILESCCCCCNC(=O)[C@H](CC(C)C)NP(=O)([O-])CNC(=O)OCc1ccccc1.[Li+]
InChIInChI=1S/C20H34N3O5P.Li/c1-4-5-9-12-21-19(24)18(13-16(2)3)23-29(26,27)15-22-20(25)28-14-17-10-7-6-8-11-17;/h6-8,10-11,16,18H,4-5,9,12-15H2,1-3H3,(H,21,24)(H,22,25)(H2,23,26,27);/q;+1/p-1/t18-;/m0./s1
InChIKeyOXNWZXYOVNGMTM-FERBBOLQSA-M
MW433.42 g/mol
LogP-0.26
Rot. Bonds13

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

lithium [[(2S)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate (PubChem CID 118731672) has the molecular formula C20H33LiN3O5P and a molecular weight of 433.42 g/mol. Its IUPAC name is lithium [[(2S)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate.

Molecular Properties

Compound Namelithium [[(2S)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate
PubChem CID118731672
Molecular FormulaC20H33LiN3O5P
Molecular Weight433.42 g/mol
Exact Mass433.23
IUPAC Namelithium [[(2S)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate
SMILESCCCCCNC(=O)[C@H](CC(C)C)NP(=O)([O-])CNC(=O)OCc1ccccc1.[Li+]
InChIInChI=1S/C20H34N3O5P.Li/c1-4-5-9-12-21-19(24)18(13-16(2)3)23-29(26,27)15-22-20(25)28-14-17-10-7-6-8-11-17;/h6-8,10-11,16,18H,4-5,9,12-15H2,1-3H3,(H,21,24)(H,22,25)(H2,23,26,27);/q;+1/p-1/t18-;/m0./s1
InChIKeyOXNWZXYOVNGMTM-FERBBOLQSA-M
XLogP-0.26
TPSA119.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

lithium [[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate
CID 118731679
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
(2S)-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]hexanoate
CID 175683415
benzyl N-[4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]carbamate
CID 145029981
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
(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]pentanoate
CID 175683412
dilithium;(2S)-4,4-dimethyl-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]pentanoate
CID 118731689
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
dilithium;2-[[(2S)-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]propanoyl]amino]acetate
CID 118731700

Frequently Asked Questions

What is the IUPAC name of lithium [[(2S)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate?
The IUPAC name of lithium [[(2S)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate (CID 118731672) is lithium [[(2S)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate.
What is the SMILES notation for lithium [[(2S)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate?
The canonical SMILES for lithium [[(2S)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate is CCCCCNC(=O)[C@H](CC(C)C)NP(=O)([O-])CNC(=O)OCc1ccccc1.[Li+].
What is the InChIKey of lithium [[(2S)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate?
The InChIKey is OXNWZXYOVNGMTM-FERBBOLQSA-M. The full InChI is InChI=1S/C20H34N3O5P.Li/c1-4-5-9-12-21-19(24)18(13-16(2)3)23-29(26,27)15-22-20(25)28-14-17-10-7-6-8-11-17;/h6-8,10-11,16,18H,4-5,9,12-15H2,1-3H3,(H,21,24)(H,22,25)(H2,23,26,27);/q;+1/p-1/t18-;/m0./s1.
What are the key properties of lithium [[(2S)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate?
lithium [[(2S)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate has a molecular weight of 433.42 g/mol, XLogP of -0.26, 13 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-(pentylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate is sourced from PubChem (CID 118731672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).