methyl 4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pentanoylamino]-6-phenylhex-2-enoate

C23H36N2O5 — CID 123342546

IUPACmethyl 4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pentanoylamino]-6-phenylhex-2-enoate
SMILESCCCC(NC(O)OC(C)(C)C)C(=O)NC(C=CC(=O)OC)CCc1ccccc1
InChIInChI=1S/C23H36N2O5/c1-6-10-19(25-22(28)30-23(2,3)4)21(27)24-18(15-16-20(26)29-5)14-13-17-11-8-7-9-12-17/h7-9,11-12,15-16,18-19,22,25,28H,6,10,13-14H2,1-5H3,(H,24,27)
InChIKeyWJBWSQSAEPASIP-UHFFFAOYSA-N
MW420.55 g/mol
LogP2.68
Rot. Bonds12

About methyl 4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pentanoylamino]-6-phenylhex-2-enoate

methyl 4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pentanoylamino]-6-phenylhex-2-enoate (PubChem CID 123342546) has the molecular formula C23H36N2O5 and a molecular weight of 420.55 g/mol. Its IUPAC name is methyl 4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pentanoylamino]-6-phenylhex-2-enoate.

Molecular Properties

Compound Namemethyl 4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pentanoylamino]-6-phenylhex-2-enoate
PubChem CID123342546
Molecular FormulaC23H36N2O5
Molecular Weight420.55 g/mol
Exact Mass420.26
IUPAC Namemethyl 4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pentanoylamino]-6-phenylhex-2-enoate
SMILESCCCC(NC(O)OC(C)(C)C)C(=O)NC(C=CC(=O)OC)CCc1ccccc1
InChIInChI=1S/C23H36N2O5/c1-6-10-19(25-22(28)30-23(2,3)4)21(27)24-18(15-16-20(26)29-5)14-13-17-11-8-7-9-12-17/h7-9,11-12,15-16,18-19,22,25,28H,6,10,13-14H2,1-5H3,(H,24,27)
InChIKeyWJBWSQSAEPASIP-UHFFFAOYSA-N
XLogP2.68
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pentanoylamino]-6-phenylhex-2-enoate?
The IUPAC name of methyl 4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pentanoylamino]-6-phenylhex-2-enoate (CID 123342546) is methyl 4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pentanoylamino]-6-phenylhex-2-enoate.
What is the SMILES notation for methyl 4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pentanoylamino]-6-phenylhex-2-enoate?
The canonical SMILES for methyl 4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pentanoylamino]-6-phenylhex-2-enoate is CCCC(NC(O)OC(C)(C)C)C(=O)NC(C=CC(=O)OC)CCc1ccccc1.
What is the InChIKey of methyl 4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pentanoylamino]-6-phenylhex-2-enoate?
The InChIKey is WJBWSQSAEPASIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O5/c1-6-10-19(25-22(28)30-23(2,3)4)21(27)24-18(15-16-20(26)29-5)14-13-17-11-8-7-9-12-17/h7-9,11-12,15-16,18-19,22,25,28H,6,10,13-14H2,1-5H3,(H,24,27).
What are the key properties of methyl 4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pentanoylamino]-6-phenylhex-2-enoate?
methyl 4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pentanoylamino]-6-phenylhex-2-enoate has a molecular weight of 420.55 g/mol, XLogP of 2.68, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pentanoylamino]-6-phenylhex-2-enoate is sourced from PubChem (CID 123342546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).