benzyl (Z)-2,2-dimethyl-5-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-3-enoate

C26H29NO2 — CID 70834358

IUPACbenzyl (Z)-2,2-dimethyl-5-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-3-enoate
SMILESC[C@@H](NC/C=C\C(C)(C)C(=O)OCc1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C26H29NO2/c1-20(23-16-9-14-22-13-7-8-15-24(22)23)27-18-10-17-26(2,3)25(28)29-19-21-11-5-4-6-12-21/h4-17,20,27H,18-19H2,1-3H3/b17-10-/t20-/m1/s1
InChIKeyPVPFNNNDNLEDLB-PLMLNFJUSA-N
MW387.52 g/mol
LogP5.82
Rot. Bonds8

About benzyl (Z)-2,2-dimethyl-5-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-3-enoate

benzyl (Z)-2,2-dimethyl-5-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-3-enoate (PubChem CID 70834358) has the molecular formula C26H29NO2 and a molecular weight of 387.52 g/mol. Its IUPAC name is benzyl (Z)-2,2-dimethyl-5-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-3-enoate.

Molecular Properties

Compound Namebenzyl (Z)-2,2-dimethyl-5-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-3-enoate
PubChem CID70834358
Molecular FormulaC26H29NO2
Molecular Weight387.52 g/mol
Exact Mass387.22
IUPAC Namebenzyl (Z)-2,2-dimethyl-5-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-3-enoate
SMILESC[C@@H](NC/C=C\C(C)(C)C(=O)OCc1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C26H29NO2/c1-20(23-16-9-14-22-13-7-8-15-24(22)23)27-18-10-17-26(2,3)25(28)29-19-21-11-5-4-6-12-21/h4-17,20,27H,18-19H2,1-3H3/b17-10-/t20-/m1/s1
InChIKeyPVPFNNNDNLEDLB-PLMLNFJUSA-N
XLogP5.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.52
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (Z)-2,2-dimethyl-5-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-3-enoate?
The IUPAC name of benzyl (Z)-2,2-dimethyl-5-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-3-enoate (CID 70834358) is benzyl (Z)-2,2-dimethyl-5-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-3-enoate.
What is the SMILES notation for benzyl (Z)-2,2-dimethyl-5-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-3-enoate?
The canonical SMILES for benzyl (Z)-2,2-dimethyl-5-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-3-enoate is C[C@@H](NC/C=C\C(C)(C)C(=O)OCc1ccccc1)c1cccc2ccccc12.
What is the InChIKey of benzyl (Z)-2,2-dimethyl-5-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-3-enoate?
The InChIKey is PVPFNNNDNLEDLB-PLMLNFJUSA-N. The full InChI is InChI=1S/C26H29NO2/c1-20(23-16-9-14-22-13-7-8-15-24(22)23)27-18-10-17-26(2,3)25(28)29-19-21-11-5-4-6-12-21/h4-17,20,27H,18-19H2,1-3H3/b17-10-/t20-/m1/s1.
What are the key properties of benzyl (Z)-2,2-dimethyl-5-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-3-enoate?
benzyl (Z)-2,2-dimethyl-5-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-3-enoate has a molecular weight of 387.52 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (Z)-2,2-dimethyl-5-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-3-enoate is sourced from PubChem (CID 70834358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).