butyl (2S)-2-[[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methoxy-phenoxyphosphoryl]amino]propanoate

C21H30N3O6P — CID 176616199

IUPACbutyl (2S)-2-[[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCCCOC(=O)[C@H](C)NP(=O)(OCc1cnc(C)c(O)c1CN)Oc1ccccc1
InChIInChI=1S/C21H30N3O6P/c1-4-5-11-28-21(26)16(3)24-31(27,30-18-9-7-6-8-10-18)29-14-17-13-23-15(2)20(25)19(17)12-22/h6-10,13,16,25H,4-5,11-12,14,22H2,1-3H3,(H,24,27)/t16-,31?/m0/s1
InChIKeyCLUDQNVVUXFWSJ-YDIHDLSKSA-N
MW451.46 g/mol
LogP3.58
Rot. Bonds12

About butyl (2S)-2-[[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methoxy-phenoxyphosphoryl]amino]propanoate

butyl (2S)-2-[[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 176616199) has the molecular formula C21H30N3O6P and a molecular weight of 451.46 g/mol. Its IUPAC name is butyl (2S)-2-[[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namebutyl (2S)-2-[[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID176616199
Molecular FormulaC21H30N3O6P
Molecular Weight451.46 g/mol
Exact Mass451.19
IUPAC Namebutyl (2S)-2-[[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCCCOC(=O)[C@H](C)NP(=O)(OCc1cnc(C)c(O)c1CN)Oc1ccccc1
InChIInChI=1S/C21H30N3O6P/c1-4-5-11-28-21(26)16(3)24-31(27,30-18-9-7-6-8-10-18)29-14-17-13-23-15(2)20(25)19(17)12-22/h6-10,13,16,25H,4-5,11-12,14,22H2,1-3H3,(H,24,27)/t16-,31?/m0/s1
InChIKeyCLUDQNVVUXFWSJ-YDIHDLSKSA-N
XLogP3.58
TPSA133.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze butyl (2S)-2-[[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

butyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 86685817
hexadecyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835415
heptadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate
CID 168741486
3-[[ethoxy(phenoxy)phosphoryl]amino]butan-2-one
CID 123983388
propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175306102
[4-[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxyphenyl]-hydroxy-methylideneazanium
CID 157191496
3-methoxypropyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835242
butyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 174115614
butyl 2-bromo-3-phenylpropanoate;butyl 2-[[methyl(phenoxy)phosphoryl]amino]propanoate
CID 91335783
N-[(2S)-1-ethoxy-1-oxopropan-2-yl]-phenoxyphosphonamidic acid
CID 141478072
ethyl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate
CID 122527443
butyl (2S)-2-[[[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 170236406

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of butyl (2S)-2-[[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 176616199) is butyl (2S)-2-[[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for butyl (2S)-2-[[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for butyl (2S)-2-[[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methoxy-phenoxyphosphoryl]amino]propanoate is CCCCOC(=O)[C@H](C)NP(=O)(OCc1cnc(C)c(O)c1CN)Oc1ccccc1.
What is the InChIKey of butyl (2S)-2-[[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is CLUDQNVVUXFWSJ-YDIHDLSKSA-N. The full InChI is InChI=1S/C21H30N3O6P/c1-4-5-11-28-21(26)16(3)24-31(27,30-18-9-7-6-8-10-18)29-14-17-13-23-15(2)20(25)19(17)12-22/h6-10,13,16,25H,4-5,11-12,14,22H2,1-3H3,(H,24,27)/t16-,31?/m0/s1.
What are the key properties of butyl (2S)-2-[[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methoxy-phenoxyphosphoryl]amino]propanoate?
butyl (2S)-2-[[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 451.46 g/mol, XLogP of 3.58, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-[[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 176616199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).