methyl (2R,3R,4R)-3-amino-5-azido-2-[benzyl(methyl)amino]-4-phenylmethoxypentanoate

C21H27N5O3 — CID 62706272

IUPACmethyl (2R,3R,4R)-3-amino-5-azido-2-[benzyl(methyl)amino]-4-phenylmethoxypentanoate
SMILESCOC(=O)[C@@H]([C@@H](N)[C@@H](CN=[N+]=[N-])OCc1ccccc1)N(C)Cc1ccccc1
InChIInChI=1S/C21H27N5O3/c1-26(14-16-9-5-3-6-10-16)20(21(27)28-2)19(22)18(13-24-25-23)29-15-17-11-7-4-8-12-17/h3-12,18-20H,13-15,22H2,1-2H3/t18-,19+,20-/m1/s1
InChIKeyBRKXCFKBEHEHMJ-HSALFYBXSA-N
MW397.48 g/mol
LogP2.88
Rot. Bonds11

About methyl (2R,3R,4R)-3-amino-5-azido-2-[benzyl(methyl)amino]-4-phenylmethoxypentanoate

methyl (2R,3R,4R)-3-amino-5-azido-2-[benzyl(methyl)amino]-4-phenylmethoxypentanoate (PubChem CID 62706272) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is methyl (2R,3R,4R)-3-amino-5-azido-2-[benzyl(methyl)amino]-4-phenylmethoxypentanoate.

Molecular Properties

Compound Namemethyl (2R,3R,4R)-3-amino-5-azido-2-[benzyl(methyl)amino]-4-phenylmethoxypentanoate
PubChem CID62706272
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Namemethyl (2R,3R,4R)-3-amino-5-azido-2-[benzyl(methyl)amino]-4-phenylmethoxypentanoate
SMILESCOC(=O)[C@@H]([C@@H](N)[C@@H](CN=[N+]=[N-])OCc1ccccc1)N(C)Cc1ccccc1
InChIInChI=1S/C21H27N5O3/c1-26(14-16-9-5-3-6-10-16)20(21(27)28-2)19(22)18(13-24-25-23)29-15-17-11-7-4-8-12-17/h3-12,18-20H,13-15,22H2,1-2H3/t18-,19+,20-/m1/s1
InChIKeyBRKXCFKBEHEHMJ-HSALFYBXSA-N
XLogP2.88
TPSA113.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[benzyl(methyl)amino]-3-methylpentanoate
CID 146455513
[(1R,2S)-3-azido-1-dimethoxyphosphoryl-2-phenylmethoxypropyl] acetate
CID 101189575
(2R,3S,4R)-5-azido-2,3,4-tris(phenylmethoxy)pentanal
CID 18654073
(2R,3R)-4-azido-3-methyl-2-phenylmethoxybutanoic acid
CID 157294780
1,6-diazido-3,4-bis(phenylmethoxy)hexane-2,5-diol
CID 59824366
methyl (2R,3S,4S)-2-hydroxy-3,4-bis(phenylmethoxy)hexanoate
CID 10737104
methyl 2-[benzyl(methyl)amino]-3-(methylamino)-3-oxopropanoate
CID 71268170
(E,4R,5S,6R)-7-azido-4,5,6-tris(phenylmethoxy)hept-2-en-1-ol
CID 101068685
methyl (2R)-2-[benzyl(methyl)amino]-3-hydroxypropanoate
CID 121010319
methyl (2S)-3-hydroxy-2-phenylmethoxypropanoate
CID 12965597
methyl 2-(2-azidoethylamino)-3-phenylpropanoate
CID 66190227
(2S,3R)-1-azido-3-phenylmethoxypent-4-en-2-ol;[(2S,3R)-1-azido-2-phenylmethoxypent-4-en-3-yl]oxymethylbenzene;bromomethylbenzene
CID 159201946

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4R)-3-amino-5-azido-2-[benzyl(methyl)amino]-4-phenylmethoxypentanoate?
The IUPAC name of methyl (2R,3R,4R)-3-amino-5-azido-2-[benzyl(methyl)amino]-4-phenylmethoxypentanoate (CID 62706272) is methyl (2R,3R,4R)-3-amino-5-azido-2-[benzyl(methyl)amino]-4-phenylmethoxypentanoate.
What is the SMILES notation for methyl (2R,3R,4R)-3-amino-5-azido-2-[benzyl(methyl)amino]-4-phenylmethoxypentanoate?
The canonical SMILES for methyl (2R,3R,4R)-3-amino-5-azido-2-[benzyl(methyl)amino]-4-phenylmethoxypentanoate is COC(=O)[C@@H]([C@@H](N)[C@@H](CN=[N+]=[N-])OCc1ccccc1)N(C)Cc1ccccc1.
What is the InChIKey of methyl (2R,3R,4R)-3-amino-5-azido-2-[benzyl(methyl)amino]-4-phenylmethoxypentanoate?
The InChIKey is BRKXCFKBEHEHMJ-HSALFYBXSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-26(14-16-9-5-3-6-10-16)20(21(27)28-2)19(22)18(13-24-25-23)29-15-17-11-7-4-8-12-17/h3-12,18-20H,13-15,22H2,1-2H3/t18-,19+,20-/m1/s1.
What are the key properties of methyl (2R,3R,4R)-3-amino-5-azido-2-[benzyl(methyl)amino]-4-phenylmethoxypentanoate?
methyl (2R,3R,4R)-3-amino-5-azido-2-[benzyl(methyl)amino]-4-phenylmethoxypentanoate has a molecular weight of 397.48 g/mol, XLogP of 2.88, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4R)-3-amino-5-azido-2-[benzyl(methyl)amino]-4-phenylmethoxypentanoate is sourced from PubChem (CID 62706272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).