[(2R)-2-[[2-[4-(2-azidoethoxy)-3-methoxyphenyl]acetyl]amino]-1-phenylpropan-2-yl] 2,2-dimethylpropanoate

C25H32N4O5 — CID 91156304

IUPAC[(2R)-2-[[2-[4-(2-azidoethoxy)-3-methoxyphenyl]acetyl]amino]-1-phenylpropan-2-yl] 2,2-dimethylpropanoate
SMILESCOc1cc(CC(=O)N[C@@](C)(Cc2ccccc2)OC(=O)C(C)(C)C)ccc1OCCN=[N+]=[N-]
InChIInChI=1S/C25H32N4O5/c1-24(2,3)23(31)34-25(4,17-18-9-7-6-8-10-18)28-22(30)16-19-11-12-20(21(15-19)32-5)33-14-13-27-29-26/h6-12,15H,13-14,16-17H2,1-5H3,(H,28,30)/t25-/m1/s1
InChIKeyZPZSKXKAVLHGSW-RUZDIDTESA-N
MW468.55 g/mol
LogP4.59
Rot. Bonds11

About [(2R)-2-[[2-[4-(2-azidoethoxy)-3-methoxyphenyl]acetyl]amino]-1-phenylpropan-2-yl] 2,2-dimethylpropanoate

[(2R)-2-[[2-[4-(2-azidoethoxy)-3-methoxyphenyl]acetyl]amino]-1-phenylpropan-2-yl] 2,2-dimethylpropanoate (PubChem CID 91156304) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is [(2R)-2-[[2-[4-(2-azidoethoxy)-3-methoxyphenyl]acetyl]amino]-1-phenylpropan-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R)-2-[[2-[4-(2-azidoethoxy)-3-methoxyphenyl]acetyl]amino]-1-phenylpropan-2-yl] 2,2-dimethylpropanoate
PubChem CID91156304
Molecular FormulaC25H32N4O5
Molecular Weight468.55 g/mol
Exact Mass468.24
IUPAC Name[(2R)-2-[[2-[4-(2-azidoethoxy)-3-methoxyphenyl]acetyl]amino]-1-phenylpropan-2-yl] 2,2-dimethylpropanoate
SMILESCOc1cc(CC(=O)N[C@@](C)(Cc2ccccc2)OC(=O)C(C)(C)C)ccc1OCCN=[N+]=[N-]
InChIInChI=1S/C25H32N4O5/c1-24(2,3)23(31)34-25(4,17-18-9-7-6-8-10-18)28-22(30)16-19-11-12-20(21(15-19)32-5)33-14-13-27-29-26/h6-12,15H,13-14,16-17H2,1-5H3,(H,28,30)/t25-/m1/s1
InChIKeyZPZSKXKAVLHGSW-RUZDIDTESA-N
XLogP4.59
TPSA122.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[4-(2-azidoethoxy)-3-methoxyphenyl]methanol
CID 20769149
2-[4-(2-azidoethoxy)-3-methoxyphenyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]acetamide
CID 152644053
[4-(2-azidoethoxy)-3-methoxyphenyl]methyl thiocyanate;[2-[(3-methoxy-4-methylphenyl)methylcarbamoylamino]-3-phenylpropyl] 2,2-dimethylpropanoate
CID 91607262
[2-[[[4-(2-azidoethoxy)-3-methoxyphenyl]methoxycarbothioylamino]methyl]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate
CID 91429895
[4-(azidomethyl)-2-methoxyphenyl] 2,2-dimethylpropanoate
CID 101457350
2-(3,4-dimethoxyphenyl)-N-(2-phenylpropan-2-yl)acetamide
CID 113091742
[2-[[4-(2-azidoethoxy)-3-methoxyphenyl]methyl-carbamothioylamino]-4-(3,4-dimethylphenyl)butyl] 2,2-dimethylpropanoate
CID 142660326
[4-(3-azidopropoxy)-3-methoxyphenyl]methanol
CID 107744213
N-[[4-(2-azidoethoxy)-3-methoxyphenyl]methyl]octadec-9-enamide
CID 54514212
2-[3-methoxy-4-(3-phenylpropoxy)phenyl]acetate
CID 7139445
ethyl (2S)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-2,3-dimethylbutanoate
CID 95980819
N-[2-(3-methoxy-4-propoxyphenyl)ethyl]-2-phenylacetamide
CID 141386663

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[2-[4-(2-azidoethoxy)-3-methoxyphenyl]acetyl]amino]-1-phenylpropan-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R)-2-[[2-[4-(2-azidoethoxy)-3-methoxyphenyl]acetyl]amino]-1-phenylpropan-2-yl] 2,2-dimethylpropanoate (CID 91156304) is [(2R)-2-[[2-[4-(2-azidoethoxy)-3-methoxyphenyl]acetyl]amino]-1-phenylpropan-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R)-2-[[2-[4-(2-azidoethoxy)-3-methoxyphenyl]acetyl]amino]-1-phenylpropan-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R)-2-[[2-[4-(2-azidoethoxy)-3-methoxyphenyl]acetyl]amino]-1-phenylpropan-2-yl] 2,2-dimethylpropanoate is COc1cc(CC(=O)N[C@@](C)(Cc2ccccc2)OC(=O)C(C)(C)C)ccc1OCCN=[N+]=[N-].
What is the InChIKey of [(2R)-2-[[2-[4-(2-azidoethoxy)-3-methoxyphenyl]acetyl]amino]-1-phenylpropan-2-yl] 2,2-dimethylpropanoate?
The InChIKey is ZPZSKXKAVLHGSW-RUZDIDTESA-N. The full InChI is InChI=1S/C25H32N4O5/c1-24(2,3)23(31)34-25(4,17-18-9-7-6-8-10-18)28-22(30)16-19-11-12-20(21(15-19)32-5)33-14-13-27-29-26/h6-12,15H,13-14,16-17H2,1-5H3,(H,28,30)/t25-/m1/s1.
What are the key properties of [(2R)-2-[[2-[4-(2-azidoethoxy)-3-methoxyphenyl]acetyl]amino]-1-phenylpropan-2-yl] 2,2-dimethylpropanoate?
[(2R)-2-[[2-[4-(2-azidoethoxy)-3-methoxyphenyl]acetyl]amino]-1-phenylpropan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 468.55 g/mol, XLogP of 4.59, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[2-[4-(2-azidoethoxy)-3-methoxyphenyl]acetyl]amino]-1-phenylpropan-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 91156304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).