methyl (2S)-2-[[cyclohexa-1,5-dien-1-yloxy(phenoxy)phosphoryl]amino]-4-methylpentanoate

C19H26NO5P — CID 122551617

IUPACmethyl (2S)-2-[[cyclohexa-1,5-dien-1-yloxy(phenoxy)phosphoryl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NP(=O)(OC1=CCCC=C1)Oc1ccccc1
InChIInChI=1S/C19H26NO5P/c1-15(2)14-18(19(21)23-3)20-26(22,24-16-10-6-4-7-11-16)25-17-12-8-5-9-13-17/h4,6-8,10-13,15,18H,5,9,14H2,1-3H3,(H,20,22)/t18-,26?/m0/s1
InChIKeyYUDFIEMBYYHFNR-MDYZWHIJSA-N
MW379.39 g/mol
LogP4.60
Rot. Bonds9

About methyl (2S)-2-[[cyclohexa-1,5-dien-1-yloxy(phenoxy)phosphoryl]amino]-4-methylpentanoate

methyl (2S)-2-[[cyclohexa-1,5-dien-1-yloxy(phenoxy)phosphoryl]amino]-4-methylpentanoate (PubChem CID 122551617) has the molecular formula C19H26NO5P and a molecular weight of 379.39 g/mol. Its IUPAC name is methyl (2S)-2-[[cyclohexa-1,5-dien-1-yloxy(phenoxy)phosphoryl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[cyclohexa-1,5-dien-1-yloxy(phenoxy)phosphoryl]amino]-4-methylpentanoate
PubChem CID122551617
Molecular FormulaC19H26NO5P
Molecular Weight379.39 g/mol
Exact Mass379.15
IUPAC Namemethyl (2S)-2-[[cyclohexa-1,5-dien-1-yloxy(phenoxy)phosphoryl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NP(=O)(OC1=CCCC=C1)Oc1ccccc1
InChIInChI=1S/C19H26NO5P/c1-15(2)14-18(19(21)23-3)20-26(22,24-16-10-6-4-7-11-16)25-17-12-8-5-9-13-17/h4,6-8,10-13,15,18H,5,9,14H2,1-3H3,(H,20,22)/t18-,26?/m0/s1
InChIKeyYUDFIEMBYYHFNR-MDYZWHIJSA-N
XLogP4.60
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-4-methylpentanoate
CID 127028434
methyl (2S)-2-[[[3-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-4-methylpentanoate
CID 127029051
benzyl (2S)-2-[[1,1-difluoroethyl(phenoxy)phosphoryl]amino]-4-methylpentanoate
CID 169219218
methyl (2S)-3-[chloro(phenoxy)phosphoryl]-2-methylpropanoate
CID 58475101
dimethyl (2R)-2-[[chloro(phenoxy)phosphoryl]amino]butanedioate
CID 11994048
methyl (2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoate
CID 122485284
propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548
N-diphenoxyphosphoryl-1-phenylethanamine
CID 4689320
methyl (2S)-2-[(2-iodobenzoyl)amino]-4-methylpentanoate
CID 1224241
methyl (2S)-2-[[[(2R)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 129148836
methyl (2R)-4-methyl-2-(phenylcarbamoylamino)pentanoate
CID 721455
methyl 2-(2-methoxyanilino)-4-methylpentanoate
CID 54890361

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[cyclohexa-1,5-dien-1-yloxy(phenoxy)phosphoryl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[cyclohexa-1,5-dien-1-yloxy(phenoxy)phosphoryl]amino]-4-methylpentanoate (CID 122551617) is methyl (2S)-2-[[cyclohexa-1,5-dien-1-yloxy(phenoxy)phosphoryl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[cyclohexa-1,5-dien-1-yloxy(phenoxy)phosphoryl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[cyclohexa-1,5-dien-1-yloxy(phenoxy)phosphoryl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NP(=O)(OC1=CCCC=C1)Oc1ccccc1.
What is the InChIKey of methyl (2S)-2-[[cyclohexa-1,5-dien-1-yloxy(phenoxy)phosphoryl]amino]-4-methylpentanoate?
The InChIKey is YUDFIEMBYYHFNR-MDYZWHIJSA-N. The full InChI is InChI=1S/C19H26NO5P/c1-15(2)14-18(19(21)23-3)20-26(22,24-16-10-6-4-7-11-16)25-17-12-8-5-9-13-17/h4,6-8,10-13,15,18H,5,9,14H2,1-3H3,(H,20,22)/t18-,26?/m0/s1.
What are the key properties of methyl (2S)-2-[[cyclohexa-1,5-dien-1-yloxy(phenoxy)phosphoryl]amino]-4-methylpentanoate?
methyl (2S)-2-[[cyclohexa-1,5-dien-1-yloxy(phenoxy)phosphoryl]amino]-4-methylpentanoate has a molecular weight of 379.39 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[cyclohexa-1,5-dien-1-yloxy(phenoxy)phosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 122551617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).