lithium [[(2S)-1-(3,3-dimethylbutylamino)-4-methyl-1-oxopentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate

C21H35LiN3O5P — CID 118731678

IUPAClithium [[(2S)-1-(3,3-dimethylbutylamino)-4-methyl-1-oxopentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate
SMILESCC(C)C[C@H](NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)NCCC(C)(C)C.[Li+]
InChIInChI=1S/C21H36N3O5P.Li/c1-16(2)13-18(19(25)22-12-11-21(3,4)5)24-30(27,28)15-23-20(26)29-14-17-9-7-6-8-10-17;/h6-10,16,18H,11-15H2,1-5H3,(H,22,25)(H,23,26)(H2,24,27,28);/q;+1/p-1/t18-;/m0./s1
InChIKeyNUJOREFWLUIWPR-FERBBOLQSA-M
MW447.44 g/mol
LogP-0.02
Rot. Bonds11

About lithium [[(2S)-1-(3,3-dimethylbutylamino)-4-methyl-1-oxopentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate

lithium [[(2S)-1-(3,3-dimethylbutylamino)-4-methyl-1-oxopentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate (PubChem CID 118731678) has the molecular formula C21H35LiN3O5P and a molecular weight of 447.44 g/mol. Its IUPAC name is lithium [[(2S)-1-(3,3-dimethylbutylamino)-4-methyl-1-oxopentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate.

Molecular Properties

Compound Namelithium [[(2S)-1-(3,3-dimethylbutylamino)-4-methyl-1-oxopentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate
PubChem CID118731678
Molecular FormulaC21H35LiN3O5P
Molecular Weight447.44 g/mol
Exact Mass447.25
IUPAC Namelithium [[(2S)-1-(3,3-dimethylbutylamino)-4-methyl-1-oxopentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate
SMILESCC(C)C[C@H](NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)NCCC(C)(C)C.[Li+]
InChIInChI=1S/C21H36N3O5P.Li/c1-16(2)13-18(19(25)22-12-11-21(3,4)5)24-30(27,28)15-23-20(26)29-14-17-9-7-6-8-10-17;/h6-10,16,18H,11-15H2,1-5H3,(H,22,25)(H,23,26)(H2,24,27,28);/q;+1/p-1/t18-;/m0./s1
InChIKeyNUJOREFWLUIWPR-FERBBOLQSA-M
XLogP-0.02
TPSA119.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate
CID 118731672
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)-4,4-dimethyl-2-[[(2S)-4-methyl-2-[[oxido(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]pentanoate
CID 118731689
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
(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)-1-(3,3-dimethylbutylamino)-4-methyl-1-oxopentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate?
The IUPAC name of lithium [[(2S)-1-(3,3-dimethylbutylamino)-4-methyl-1-oxopentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate (CID 118731678) is lithium [[(2S)-1-(3,3-dimethylbutylamino)-4-methyl-1-oxopentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate.
What is the SMILES notation for lithium [[(2S)-1-(3,3-dimethylbutylamino)-4-methyl-1-oxopentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate?
The canonical SMILES for lithium [[(2S)-1-(3,3-dimethylbutylamino)-4-methyl-1-oxopentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate is CC(C)C[C@H](NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)NCCC(C)(C)C.[Li+].
What is the InChIKey of lithium [[(2S)-1-(3,3-dimethylbutylamino)-4-methyl-1-oxopentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate?
The InChIKey is NUJOREFWLUIWPR-FERBBOLQSA-M. The full InChI is InChI=1S/C21H36N3O5P.Li/c1-16(2)13-18(19(25)22-12-11-21(3,4)5)24-30(27,28)15-23-20(26)29-14-17-9-7-6-8-10-17;/h6-10,16,18H,11-15H2,1-5H3,(H,22,25)(H,23,26)(H2,24,27,28);/q;+1/p-1/t18-;/m0./s1.
What are the key properties of lithium [[(2S)-1-(3,3-dimethylbutylamino)-4-methyl-1-oxopentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate?
lithium [[(2S)-1-(3,3-dimethylbutylamino)-4-methyl-1-oxopentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate has a molecular weight of 447.44 g/mol, XLogP of -0.02, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium [[(2S)-1-(3,3-dimethylbutylamino)-4-methyl-1-oxopentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate is sourced from PubChem (CID 118731678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).